[(E)-oct-1-enyl] 4-methylbenzoate

C16H22O2 — CID 101221123

IUPAC[(E)-oct-1-enyl] 4-methylbenzoate
SMILESCCCCCC/C=C/OC(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22O2/c1-3-4-5-6-7-8-13-18-16(17)15-11-9-14(2)10-12-15/h8-13H,3-7H2,1-2H3/b13-8+
InChIKeyOKGRBEDDRTWWCQ-MDWZMJQESA-N
MW246.35 g/mol
LogP4.64
Rot. Bonds7

About [(E)-oct-1-enyl] 4-methylbenzoate

[(E)-oct-1-enyl] 4-methylbenzoate (PubChem CID 101221123) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is [(E)-oct-1-enyl] 4-methylbenzoate.

Molecular Properties

Compound Name[(E)-oct-1-enyl] 4-methylbenzoate
PubChem CID101221123
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name[(E)-oct-1-enyl] 4-methylbenzoate
SMILESCCCCCC/C=C/OC(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22O2/c1-3-4-5-6-7-8-13-18-16(17)15-11-9-14(2)10-12-15/h8-13H,3-7H2,1-2H3/b13-8+
InChIKeyOKGRBEDDRTWWCQ-MDWZMJQESA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(E)-dec-1-enyl] 4-hydroxybenzoate
CID 101322252
[(E)-tridec-1-enyl] 4-hydroxybenzoate
CID 101322280
2-heptadec-1-enoxycarbonylterephthalic acid
CID 54054252
4-pent-1-enoxycarbonylbenzoic acid
CID 139900322
undeca-1,9-dienyl 4-methoxybenzoate
CID 54553843
hexane;methyl 4-methylbenzoate
CID 143689226
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
triacontyl 4-methylbenzoate
CID 151561667
1-O-butyl 4-O-[(Z)-docos-13-enyl] benzene-1,4-dicarboxylate
CID 67832086
[(E)-hexadec-1-enyl] acetate
CID 5376351
bis[(Z)-octadec-9-enoyl] benzene-1,4-dicarboxylate
CID 141297968

Frequently Asked Questions

What is the IUPAC name of [(E)-oct-1-enyl] 4-methylbenzoate?
The IUPAC name of [(E)-oct-1-enyl] 4-methylbenzoate (CID 101221123) is [(E)-oct-1-enyl] 4-methylbenzoate.
What is the SMILES notation for [(E)-oct-1-enyl] 4-methylbenzoate?
The canonical SMILES for [(E)-oct-1-enyl] 4-methylbenzoate is CCCCCC/C=C/OC(=O)c1ccc(C)cc1.
What is the InChIKey of [(E)-oct-1-enyl] 4-methylbenzoate?
The InChIKey is OKGRBEDDRTWWCQ-MDWZMJQESA-N. The full InChI is InChI=1S/C16H22O2/c1-3-4-5-6-7-8-13-18-16(17)15-11-9-14(2)10-12-15/h8-13H,3-7H2,1-2H3/b13-8+.
What are the key properties of [(E)-oct-1-enyl] 4-methylbenzoate?
[(E)-oct-1-enyl] 4-methylbenzoate has a molecular weight of 246.35 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-oct-1-enyl] 4-methylbenzoate is sourced from PubChem (CID 101221123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).