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Docosyl caffeate

CAT: 0926-DBA59392-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-DBA59392-01Size:1 mg
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CAS Number
28593-92-2
MDL Number
MFCD18783095
Smiles
CCCCCCCCCCCCCCCCCCCCCCOC (=O) C=CC1=CC (=C (C=C1) O) O
Molecular Formula
C31H52O4
Molecular Weight
488.7 g/mol
Controlled
No

Chemical Information

Docosyl-3,4-dihydroxy-trans-cinnamate

from Caragana conferta; structure in first source

CAS Number28593-92-2
PubChem CID5316952
IUPAC Namedocosyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular FormulaC31H52O4
Molecular Weight488.7
XLogP13.3
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count24
Heavy Atom Count35
Formal Charge0
Complexity504
SMILES
CCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)O
InChI
InChI=1S/C31H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-35-31(34)25-23-28-22-24-29(32)30(33)27-28/h22-25,27,32-33H,2-21,26H2,1H3/b25-23+
InChIKey
GUWHMEMJBCLEBP-WJTDDFOZSA-N
Chemical Structure
2D Structure
2D structure of Docosyl-3,4-dihydroxy-trans-cinnamate
CAS: 28593-92-2
CID: 5316952
Formula: C31H52O4
MW: 488.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight488.7
XLogP313.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count24
Exact Mass488.38656014
Monoisotopic Mass488.38656014
Topological Polar Surface Area66.8 Ų
Heavy Atom Count35
Formal Charge0
Complexity504
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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BUP23970-01(E) -Docosyl caffeate
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HY-W288857-01Docosyl docosanoate
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