[(E)-undec-2-enyl] 3-methylbenzoate

C19H28O2 — CID 5353078

IUPAC[(E)-undec-2-enyl] 3-methylbenzoate
SMILESCCCCCCCC/C=C/COC(=O)c1cccc(C)c1
InChIInChI=1S/C19H28O2/c1-3-4-5-6-7-8-9-10-11-15-21-19(20)18-14-12-13-17(2)16-18/h10-14,16H,3-9,15H2,1-2H3/b11-10+
InChIKeyZSAPDTFGSLSORB-ZHACJKMWSA-N
MW288.43 g/mol
LogP5.46
Rot. Bonds10

About [(E)-undec-2-enyl] 3-methylbenzoate

[(E)-undec-2-enyl] 3-methylbenzoate (PubChem CID 5353078) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is [(E)-undec-2-enyl] 3-methylbenzoate.

Molecular Properties

Compound Name[(E)-undec-2-enyl] 3-methylbenzoate
PubChem CID5353078
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name[(E)-undec-2-enyl] 3-methylbenzoate
SMILESCCCCCCCC/C=C/COC(=O)c1cccc(C)c1
InChIInChI=1S/C19H28O2/c1-3-4-5-6-7-8-9-10-11-15-21-19(20)18-14-12-13-17(2)16-18/h10-14,16H,3-9,15H2,1-2H3/b11-10+
InChIKeyZSAPDTFGSLSORB-ZHACJKMWSA-N
XLogP5.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

heptadecyl 3-methylbenzoate
CID 530478
[(E)-heptadec-2-enyl] 4-hydroxybenzoate
CID 101322335
[(E)-non-2-enyl] 4-hydroxybenzoate
CID 101322245
4-O-[(E)-dodec-2-enyl] 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740438
non-2-enyl 3,4,5-trihydroxybenzoate
CID 90904122
[(E)-undec-2-enyl] 3,4,5-trihydroxybenzoate
CID 24953498
oct-2-enyl 3,4,5-trihydroxybenzoate
CID 91144663
2-O-[(E)-undec-2-enyl] 1-O-undecyl benzene-1,2-dicarboxylate
CID 6423847
3-[(Z)-non-2-enoxy]benzamide
CID 59403054
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
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

Frequently Asked Questions

What is the IUPAC name of [(E)-undec-2-enyl] 3-methylbenzoate?
The IUPAC name of [(E)-undec-2-enyl] 3-methylbenzoate (CID 5353078) is [(E)-undec-2-enyl] 3-methylbenzoate.
What is the SMILES notation for [(E)-undec-2-enyl] 3-methylbenzoate?
The canonical SMILES for [(E)-undec-2-enyl] 3-methylbenzoate is CCCCCCCC/C=C/COC(=O)c1cccc(C)c1.
What is the InChIKey of [(E)-undec-2-enyl] 3-methylbenzoate?
The InChIKey is ZSAPDTFGSLSORB-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H28O2/c1-3-4-5-6-7-8-9-10-11-15-21-19(20)18-14-12-13-17(2)16-18/h10-14,16H,3-9,15H2,1-2H3/b11-10+.
What are the key properties of [(E)-undec-2-enyl] 3-methylbenzoate?
[(E)-undec-2-enyl] 3-methylbenzoate has a molecular weight of 288.43 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-undec-2-enyl] 3-methylbenzoate is sourced from PubChem (CID 5353078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).