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81792-36-1 molecular structure
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1-(6-oxooxan-2-yl)undecyl acetate

ChemBase ID: 866342
Molecular Formular: C18H32O4
Molecular Mass: 312.44428
Monoisotopic Mass: 312.2300595
SMILES and InChIs

SMILES:
CCCCCCCCCCC(OC(=O)C)C1CCCC(=O)O1
Canonical SMILES:
CCCCCCCCCCC(C1CCCC(=O)O1)OC(=O)C
InChI:
InChI=1S/C18H32O4/c1-3-4-5-6-7-8-9-10-12-16(21-15(2)19)17-13-11-14-18(20)22-17/h16-17H,3-14H2,1-2H3
InChIKey:
SPOXUSGCKOQPRB-UHFFFAOYSA-N

Cite this record

CBID:866342 http://www.chembase.cn/molecule-866342.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(6-oxooxan-2-yl)undecyl acetate
IUPAC Traditional name
1-(6-oxooxan-2-yl)undecyl acetate
Synonyms
6-Acetoxy-5-Hexadecanolide
(6S)-6-[(1R)-1-(乙酰氧基)癸基]四氢-2H-吡喃-2-酮
CAS Number
81792-36-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
T&W Pharma. TW000051 external link Add to cart
Data Source Data ID Price
T&W Pharma.
TW000051 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.900557  LogD (pH = 7.4) 4.900557 
Log P 4.900557  Molar Refractivity 85.7739 cm3
Polarizability 34.68615 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds 12  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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