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364778-12-1 molecular structure
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(2E)-3-[4-(tert-butoxy)phenyl]prop-2-enoic acid

ChemBase ID: 813239
Molecular Formular: C13H16O3
Molecular Mass: 220.26434
Monoisotopic Mass: 220.10994437
SMILES and InChIs

SMILES:
C(=O)(O)/C=C/c1ccc(cc1)OC(C)(C)C
Canonical SMILES:
OC(=O)/C=C/c1ccc(cc1)OC(C)(C)C
InChI:
InChI=1S/C13H16O3/c1-13(2,3)16-11-7-4-10(5-8-11)6-9-12(14)15/h4-9H,1-3H3,(H,14,15)/b9-6+
InChIKey:
MXTBLBLMCCFGDO-RMKNXTFCSA-N

Cite this record

CBID:813239 http://www.chembase.cn/molecule-813239.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-[4-(tert-butoxy)phenyl]prop-2-enoic acid
IUPAC Traditional name
(2E)-3-[4-(tert-butoxy)phenyl]prop-2-enoic acid
Synonyms
(3E)-3-(4-TERT-BUTOXY-PHENYL)ACRYLIC ACID
CAS Number
364778-12-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O34367 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O34367 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.711981  H Acceptors
H Donor LogD (pH = 5.5) 1.2451429 
LogD (pH = 7.4) -0.2682321  Log P 3.0323746 
Molar Refractivity 63.3287 cm3 Polarizability 24.231798 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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