methyl 4-[4-[(Z)-octadec-9-enoxy]phenyl]benzoate

C32H46O3 — CID 70012153

IUPACmethyl 4-[4-[(Z)-octadec-9-enoxy]phenyl]benzoate
SMILESCCCCCCCC/C=C\CCCCCCCCOc1ccc(-c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C32H46O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-35-31-25-23-29(24-26-31)28-19-21-30(22-20-28)32(33)34-2/h10-11,19-26H,3-9,12-18,27H2,1-2H3/b11-10-
InChIKeyTWAUVYUSLJPQFG-KHPPLWFESA-N
MW478.72 g/mol
LogP9.56
Rot. Bonds19

About methyl 4-[4-[(Z)-octadec-9-enoxy]phenyl]benzoate

methyl 4-[4-[(Z)-octadec-9-enoxy]phenyl]benzoate (PubChem CID 70012153) has the molecular formula C32H46O3 and a molecular weight of 478.72 g/mol. Its IUPAC name is methyl 4-[4-[(Z)-octadec-9-enoxy]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(Z)-octadec-9-enoxy]phenyl]benzoate
PubChem CID70012153
Molecular FormulaC32H46O3
Molecular Weight478.72 g/mol
Exact Mass478.34
IUPAC Namemethyl 4-[4-[(Z)-octadec-9-enoxy]phenyl]benzoate
SMILESCCCCCCCC/C=C\CCCCCCCCOc1ccc(-c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C32H46O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-35-31-25-23-29(24-26-31)28-19-21-30(22-20-28)32(33)34-2/h10-11,19-26H,3-9,12-18,27H2,1-2H3/b11-10-
InChIKeyTWAUVYUSLJPQFG-KHPPLWFESA-N
XLogP9.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.72
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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methyl 4-[(E)-dec-4-enoxy]benzoate
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methyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 21182349
4-(4-decoxyphenyl)benzoic acid;(Z)-icos-5-enoic acid
CID 70199165
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
methyl 4-[4-(8-bromooctoxy)phenyl]benzoate
CID 21182253
1-O-butyl 4-O-[(Z)-docos-13-enyl] benzene-1,4-dicarboxylate
CID 67832086
[4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate
CID 3769000
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CID 101216766

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(Z)-octadec-9-enoxy]phenyl]benzoate?
The IUPAC name of methyl 4-[4-[(Z)-octadec-9-enoxy]phenyl]benzoate (CID 70012153) is methyl 4-[4-[(Z)-octadec-9-enoxy]phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[(Z)-octadec-9-enoxy]phenyl]benzoate?
The canonical SMILES for methyl 4-[4-[(Z)-octadec-9-enoxy]phenyl]benzoate is CCCCCCCC/C=C\CCCCCCCCOc1ccc(-c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[4-[(Z)-octadec-9-enoxy]phenyl]benzoate?
The InChIKey is TWAUVYUSLJPQFG-KHPPLWFESA-N. The full InChI is InChI=1S/C32H46O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-35-31-25-23-29(24-26-31)28-19-21-30(22-20-28)32(33)34-2/h10-11,19-26H,3-9,12-18,27H2,1-2H3/b11-10-.
What are the key properties of methyl 4-[4-[(Z)-octadec-9-enoxy]phenyl]benzoate?
methyl 4-[4-[(Z)-octadec-9-enoxy]phenyl]benzoate has a molecular weight of 478.72 g/mol, XLogP of 9.56, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(Z)-octadec-9-enoxy]phenyl]benzoate is sourced from PubChem (CID 70012153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).