[(E)-10-(4-ethoxycarbonylphenyl)dec-8-enyl] 2-methylbenzoate

C27H34O4 — CID 162393423

IUPAC[(E)-10-(4-ethoxycarbonylphenyl)dec-8-enyl] 2-methylbenzoate
SMILESCCOC(=O)c1ccc(C/C=C/CCCCCCCOC(=O)c2ccccc2C)cc1
InChIInChI=1S/C27H34O4/c1-3-30-26(28)24-19-17-23(18-20-24)15-10-8-6-4-5-7-9-13-21-31-27(29)25-16-12-11-14-22(25)2/h8,10-12,14,16-20H,3-7,9,13,15,21H2,1-2H3/b10-8+
InChIKeyDFKXIBMSIIORAK-CSKARUKUSA-N
MW422.57 g/mol
LogP6.47
Rot. Bonds13

About [(E)-10-(4-ethoxycarbonylphenyl)dec-8-enyl] 2-methylbenzoate

[(E)-10-(4-ethoxycarbonylphenyl)dec-8-enyl] 2-methylbenzoate (PubChem CID 162393423) has the molecular formula C27H34O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is [(E)-10-(4-ethoxycarbonylphenyl)dec-8-enyl] 2-methylbenzoate.

Molecular Properties

Compound Name[(E)-10-(4-ethoxycarbonylphenyl)dec-8-enyl] 2-methylbenzoate
PubChem CID162393423
Molecular FormulaC27H34O4
Molecular Weight422.57 g/mol
Exact Mass422.25
IUPAC Name[(E)-10-(4-ethoxycarbonylphenyl)dec-8-enyl] 2-methylbenzoate
SMILESCCOC(=O)c1ccc(C/C=C/CCCCCCCOC(=O)c2ccccc2C)cc1
InChIInChI=1S/C27H34O4/c1-3-30-26(28)24-19-17-23(18-20-24)15-10-8-6-4-5-7-9-13-21-31-27(29)25-16-12-11-14-22(25)2/h8,10-12,14,16-20H,3-7,9,13,15,21H2,1-2H3/b10-8+
InChIKeyDFKXIBMSIIORAK-CSKARUKUSA-N
XLogP6.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[(E)-10-(4-ethoxycarbonylphenyl)dec-8-enyl] naphthalene-1-carboxylate
CID 162393403
ethyl 4-[(E)-10-[4-(trifluoromethyl)benzoyl]oxydec-2-enyl]benzoate
CID 162393415
1-O-dodecyl 4-O-octadec-9-enyl benzene-1,4-dicarboxylate
CID 54427395
tridecyl 2-methylbenzoate
CID 530568
1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate
CID 67832081
1-O-butyl 4-O-[(Z)-docos-13-enyl] benzene-1,4-dicarboxylate
CID 67832086
2-nonadec-9-enoxycarbonylbenzoic acid
CID 66690884
20-oxoicos-10-enyl benzoate
CID 168984683
2-O-[(E)-undec-2-enyl] 1-O-undecyl benzene-1,2-dicarboxylate
CID 6423847
[(E)-11,11-diethoxyundec-9-enyl] benzoate
CID 11122026
[(E)-heptadec-10-enyl] 4-hydroxybenzoate
CID 101322343
4-O-[(E)-dodec-2-enyl] 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740438

Frequently Asked Questions

What is the IUPAC name of [(E)-10-(4-ethoxycarbonylphenyl)dec-8-enyl] 2-methylbenzoate?
The IUPAC name of [(E)-10-(4-ethoxycarbonylphenyl)dec-8-enyl] 2-methylbenzoate (CID 162393423) is [(E)-10-(4-ethoxycarbonylphenyl)dec-8-enyl] 2-methylbenzoate.
What is the SMILES notation for [(E)-10-(4-ethoxycarbonylphenyl)dec-8-enyl] 2-methylbenzoate?
The canonical SMILES for [(E)-10-(4-ethoxycarbonylphenyl)dec-8-enyl] 2-methylbenzoate is CCOC(=O)c1ccc(C/C=C/CCCCCCCOC(=O)c2ccccc2C)cc1.
What is the InChIKey of [(E)-10-(4-ethoxycarbonylphenyl)dec-8-enyl] 2-methylbenzoate?
The InChIKey is DFKXIBMSIIORAK-CSKARUKUSA-N. The full InChI is InChI=1S/C27H34O4/c1-3-30-26(28)24-19-17-23(18-20-24)15-10-8-6-4-5-7-9-13-21-31-27(29)25-16-12-11-14-22(25)2/h8,10-12,14,16-20H,3-7,9,13,15,21H2,1-2H3/b10-8+.
What are the key properties of [(E)-10-(4-ethoxycarbonylphenyl)dec-8-enyl] 2-methylbenzoate?
[(E)-10-(4-ethoxycarbonylphenyl)dec-8-enyl] 2-methylbenzoate has a molecular weight of 422.57 g/mol, XLogP of 6.47, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-10-(4-ethoxycarbonylphenyl)dec-8-enyl] 2-methylbenzoate is sourced from PubChem (CID 162393423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).