(E)-3-[3,4-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]prop-2-enoic acid

C45H72O6 — CID 171463181

IUPAC(E)-3-[3,4-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]prop-2-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc(/C=C/C(=O)O)cc1OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C45H72O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(48)50-41-37-35-40(36-38-43(46)47)39-42(41)51-45(49)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35-39H,3-16,21-34H2,1-2H3,(H,46,47)/b19-17-,20-18-,38-36+
InChIKeyHZWFCUNVBWCAIC-VAJZOOSRSA-N
MW709.07 g/mol
LogP13.67
Rot. Bonds34

About (E)-3-[3,4-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]prop-2-enoic acid

(E)-3-[3,4-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]prop-2-enoic acid (PubChem CID 171463181) has the molecular formula C45H72O6 and a molecular weight of 709.07 g/mol. Its IUPAC name is (E)-3-[3,4-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,4-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]prop-2-enoic acid
PubChem CID171463181
Molecular FormulaC45H72O6
Molecular Weight709.07 g/mol
Exact Mass708.53
IUPAC Name(E)-3-[3,4-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]prop-2-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc(/C=C/C(=O)O)cc1OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C45H72O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(48)50-41-37-35-40(36-38-43(46)47)39-42(41)51-45(49)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35-39H,3-16,21-34H2,1-2H3,(H,46,47)/b19-17-,20-18-,38-36+
InChIKeyHZWFCUNVBWCAIC-VAJZOOSRSA-N
XLogP13.67
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.07
LogP ≤ 513.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (E)-3-[3,4-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

[4-[(1E,4E)-5-(4-decanoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] decanoate
CID 118729820
[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 67302613
[4-[(1E,6E)-7-(4-hexadecanoyloxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] hexadecanoate
CID 10079252
(4-formyl-2-methoxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate
CID 24858917
3-[4-butoxy-3-(6-triethoxysilylhexanoyloxy)phenyl]prop-2-enoic acid
CID 67576318
[4-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]-2-hexanoyloxyphenyl] hexanoate
CID 142744179
(E)-3-[3,4-di(butanoyloxy)phenyl]prop-2-enoic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;sulfuric acid
CID 159103772
(4-ethyl-2-nonanoyloxyphenyl) nonanoate
CID 140675670
[4-[2-[3,5-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]ethenyl]phenyl] (Z)-octadec-9-enoate
CID 173073065
(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
(2-methoxy-4-prop-2-enylphenyl) (Z)-octadec-9-enoate
CID 67822934
(2-chlorophenyl) (Z)-octadec-9-enoate
CID 70379833

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,4-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,4-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]prop-2-enoic acid (CID 171463181) is (E)-3-[3,4-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,4-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,4-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]prop-2-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc(/C=C/C(=O)O)cc1OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (E)-3-[3,4-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]prop-2-enoic acid?
The InChIKey is HZWFCUNVBWCAIC-VAJZOOSRSA-N. The full InChI is InChI=1S/C45H72O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(48)50-41-37-35-40(36-38-43(46)47)39-42(41)51-45(49)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35-39H,3-16,21-34H2,1-2H3,(H,46,47)/b19-17-,20-18-,38-36+.
What are the key properties of (E)-3-[3,4-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]prop-2-enoic acid?
(E)-3-[3,4-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 709.07 g/mol, XLogP of 13.67, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,4-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 171463181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).