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65119-97-3 molecular structure
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heptadec-16-enoic acid

ChemBase ID: 91052
Molecular Formular: C17H32O2
Molecular Mass: 268.43478
Monoisotopic Mass: 268.24023026
SMILES and InChIs

SMILES:
OC(=O)CCCCCCCCCCCCCCC=C
Canonical SMILES:
C=CCCCCCCCCCCCCCCC(=O)O
InChI:
InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2H,1,3-16H2,(H,18,19)
InChIKey:
KMWWFKLFHOTNEH-UHFFFAOYSA-N

Cite this record

CBID:91052 http://www.chembase.cn/molecule-91052.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
heptadec-16-enoic acid
IUPAC Traditional name
heptadec-16-enoic acid
Synonyms
16-Heptadecenoic acid
CAS Number
65119-97-3
MDL Number
MFCD00040781
PubChem SID
162077756
PubChem CID
152958

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR6492 external link Add to cart Please log in.
Data Source Data ID
PubChem 152958 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.9520197  H Acceptors
H Donor LogD (pH = 5.5) 5.741358 
LogD (pH = 7.4) 3.9822228  Log P 6.3971634 
Molar Refractivity 81.7287 cm3 Polarizability 32.32039 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds 15 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
55-56°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific
Apollo Scientific Ltd - OR6492 external link
Radiopharmaceutical precursor

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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