[(E)-2-methyl-6-(4-methylphenyl)hept-2-enyl] acetate

C17H24O2 — CID 91710637

IUPAC[(E)-2-methyl-6-(4-methylphenyl)hept-2-enyl] acetate
SMILESCC(=O)OC/C(C)=C/CCC(C)c1ccc(C)cc1
InChIInChI=1S/C17H24O2/c1-13-8-10-17(11-9-13)15(3)7-5-6-14(2)12-19-16(4)18/h6,8-11,15H,5,7,12H2,1-4H3/b14-6+
InChIKeyMGCGLWILILAXQZ-MKMNVTDBSA-N
MW260.38 g/mol
LogP4.39
Rot. Bonds6

About [(E)-2-methyl-6-(4-methylphenyl)hept-2-enyl] acetate

[(E)-2-methyl-6-(4-methylphenyl)hept-2-enyl] acetate (PubChem CID 91710637) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is [(E)-2-methyl-6-(4-methylphenyl)hept-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-2-methyl-6-(4-methylphenyl)hept-2-enyl] acetate
PubChem CID91710637
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name[(E)-2-methyl-6-(4-methylphenyl)hept-2-enyl] acetate
SMILESCC(=O)OC/C(C)=C/CCC(C)c1ccc(C)cc1
InChIInChI=1S/C17H24O2/c1-13-8-10-17(11-9-13)15(3)7-5-6-14(2)12-19-16(4)18/h6,8-11,15H,5,7,12H2,1-4H3/b14-6+
InChIKeyMGCGLWILILAXQZ-MKMNVTDBSA-N
XLogP4.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-methyl-6-(4-methylphenyl)hept-2-enyl] acetate?
The IUPAC name of [(E)-2-methyl-6-(4-methylphenyl)hept-2-enyl] acetate (CID 91710637) is [(E)-2-methyl-6-(4-methylphenyl)hept-2-enyl] acetate.
What is the SMILES notation for [(E)-2-methyl-6-(4-methylphenyl)hept-2-enyl] acetate?
The canonical SMILES for [(E)-2-methyl-6-(4-methylphenyl)hept-2-enyl] acetate is CC(=O)OC/C(C)=C/CCC(C)c1ccc(C)cc1.
What is the InChIKey of [(E)-2-methyl-6-(4-methylphenyl)hept-2-enyl] acetate?
The InChIKey is MGCGLWILILAXQZ-MKMNVTDBSA-N. The full InChI is InChI=1S/C17H24O2/c1-13-8-10-17(11-9-13)15(3)7-5-6-14(2)12-19-16(4)18/h6,8-11,15H,5,7,12H2,1-4H3/b14-6+.
What are the key properties of [(E)-2-methyl-6-(4-methylphenyl)hept-2-enyl] acetate?
[(E)-2-methyl-6-(4-methylphenyl)hept-2-enyl] acetate has a molecular weight of 260.38 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-methyl-6-(4-methylphenyl)hept-2-enyl] acetate is sourced from PubChem (CID 91710637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).