[(E)-10-(4-ethoxycarbonylphenyl)dec-8-enyl] naphthalene-1-carboxylate

C30H34O4 — CID 162393403

IUPAC[(E)-10-(4-ethoxycarbonylphenyl)dec-8-enyl] naphthalene-1-carboxylate
SMILESCCOC(=O)c1ccc(C/C=C/CCCCCCCOC(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C30H34O4/c1-2-33-29(31)26-21-19-24(20-22-26)14-9-7-5-3-4-6-8-12-23-34-30(32)28-18-13-16-25-15-10-11-17-27(25)28/h7,9-11,13,15-22H,2-6,8,12,14,23H2,1H3/b9-7+
InChIKeyMQQLBHSUQFIMBF-VQHVLOKHSA-N
MW458.60 g/mol
LogP7.31
Rot. Bonds13

About [(E)-10-(4-ethoxycarbonylphenyl)dec-8-enyl] naphthalene-1-carboxylate

[(E)-10-(4-ethoxycarbonylphenyl)dec-8-enyl] naphthalene-1-carboxylate (PubChem CID 162393403) has the molecular formula C30H34O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is [(E)-10-(4-ethoxycarbonylphenyl)dec-8-enyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[(E)-10-(4-ethoxycarbonylphenyl)dec-8-enyl] naphthalene-1-carboxylate
PubChem CID162393403
Molecular FormulaC30H34O4
Molecular Weight458.60 g/mol
Exact Mass458.25
IUPAC Name[(E)-10-(4-ethoxycarbonylphenyl)dec-8-enyl] naphthalene-1-carboxylate
SMILESCCOC(=O)c1ccc(C/C=C/CCCCCCCOC(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C30H34O4/c1-2-33-29(31)26-21-19-24(20-22-26)14-9-7-5-3-4-6-8-12-23-34-30(32)28-18-13-16-25-15-10-11-17-27(25)28/h7,9-11,13,15-22H,2-6,8,12,14,23H2,1H3/b9-7+
InChIKeyMQQLBHSUQFIMBF-VQHVLOKHSA-N
XLogP7.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 57.31
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] 2-methylbenzoate
CID 162393423
ethyl 4-[(E)-10-[4-(trifluoromethyl)benzoyl]oxydec-2-enyl]benzoate
CID 162393415
azane;dodecyl naphthalene-1-carboxylate
CID 172795658
1-O-dodecyl 4-O-octadec-9-enyl benzene-1,4-dicarboxylate
CID 54427395
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)-octadec-6-enyl] 4-hydroxybenzoate
CID 101322355
[(E)-heptadec-10-enyl] 4-hydroxybenzoate
CID 101322343

Frequently Asked Questions

What is the IUPAC name of [(E)-10-(4-ethoxycarbonylphenyl)dec-8-enyl] naphthalene-1-carboxylate?
The IUPAC name of [(E)-10-(4-ethoxycarbonylphenyl)dec-8-enyl] naphthalene-1-carboxylate (CID 162393403) is [(E)-10-(4-ethoxycarbonylphenyl)dec-8-enyl] naphthalene-1-carboxylate.
What is the SMILES notation for [(E)-10-(4-ethoxycarbonylphenyl)dec-8-enyl] naphthalene-1-carboxylate?
The canonical SMILES for [(E)-10-(4-ethoxycarbonylphenyl)dec-8-enyl] naphthalene-1-carboxylate is CCOC(=O)c1ccc(C/C=C/CCCCCCCOC(=O)c2cccc3ccccc23)cc1.
What is the InChIKey of [(E)-10-(4-ethoxycarbonylphenyl)dec-8-enyl] naphthalene-1-carboxylate?
The InChIKey is MQQLBHSUQFIMBF-VQHVLOKHSA-N. The full InChI is InChI=1S/C30H34O4/c1-2-33-29(31)26-21-19-24(20-22-26)14-9-7-5-3-4-6-8-12-23-34-30(32)28-18-13-16-25-15-10-11-17-27(25)28/h7,9-11,13,15-22H,2-6,8,12,14,23H2,1H3/b9-7+.
What are the key properties of [(E)-10-(4-ethoxycarbonylphenyl)dec-8-enyl] naphthalene-1-carboxylate?
[(E)-10-(4-ethoxycarbonylphenyl)dec-8-enyl] naphthalene-1-carboxylate has a molecular weight of 458.60 g/mol, XLogP of 7.31, 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] naphthalene-1-carboxylate is sourced from PubChem (CID 162393403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).