[(E)-2-methyl-6-phenylhept-2-enyl] butanoate

C18H26O2 — CID 91750045

IUPAC[(E)-2-methyl-6-phenylhept-2-enyl] butanoate
SMILESCCCC(=O)OC/C(C)=C/CCC(C)c1ccccc1
InChIInChI=1S/C18H26O2/c1-4-9-18(19)20-14-15(2)10-8-11-16(3)17-12-6-5-7-13-17/h5-7,10,12-13,16H,4,8-9,11,14H2,1-3H3/b15-10+
InChIKeyDRIYSCTYBGABSN-XNTDXEJSSA-N
MW274.40 g/mol
LogP4.86
Rot. Bonds8

About [(E)-2-methyl-6-phenylhept-2-enyl] butanoate

[(E)-2-methyl-6-phenylhept-2-enyl] butanoate (PubChem CID 91750045) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is [(E)-2-methyl-6-phenylhept-2-enyl] butanoate.

Molecular Properties

Compound Name[(E)-2-methyl-6-phenylhept-2-enyl] butanoate
PubChem CID91750045
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name[(E)-2-methyl-6-phenylhept-2-enyl] butanoate
SMILESCCCC(=O)OC/C(C)=C/CCC(C)c1ccccc1
InChIInChI=1S/C18H26O2/c1-4-9-18(19)20-14-15(2)10-8-11-16(3)17-12-6-5-7-13-17/h5-7,10,12-13,16H,4,8-9,11,14H2,1-3H3/b15-10+
InChIKeyDRIYSCTYBGABSN-XNTDXEJSSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Cinnamyl Acetate
CID 5282110
Phenylethyl 2-methylbutyrate
CID 520148
Ethyl Cinnamate
CID 637758
Cinnamyl isobutyrate
CID 5355851
Iophendylate
CID 7458
Benzyl isovalerate
CID 7651
3-Phenylpropyl isobutyrate
CID 7662
Phenylethyl isovalerate
CID 8792
Isoamyl Cinnamate
CID 5273467
Isobutyl Cinnamate
CID 778574
Phenylethyl tiglate
CID 5357002
3-Phenylpropyl propanoate
CID 61052

Frequently Asked Questions

What is the IUPAC name of [(E)-2-methyl-6-phenylhept-2-enyl] butanoate?
The IUPAC name of [(E)-2-methyl-6-phenylhept-2-enyl] butanoate (CID 91750045) is [(E)-2-methyl-6-phenylhept-2-enyl] butanoate.
What is the SMILES notation for [(E)-2-methyl-6-phenylhept-2-enyl] butanoate?
The canonical SMILES for [(E)-2-methyl-6-phenylhept-2-enyl] butanoate is CCCC(=O)OC/C(C)=C/CCC(C)c1ccccc1.
What is the InChIKey of [(E)-2-methyl-6-phenylhept-2-enyl] butanoate?
The InChIKey is DRIYSCTYBGABSN-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H26O2/c1-4-9-18(19)20-14-15(2)10-8-11-16(3)17-12-6-5-7-13-17/h5-7,10,12-13,16H,4,8-9,11,14H2,1-3H3/b15-10+.
What are the key properties of [(E)-2-methyl-6-phenylhept-2-enyl] butanoate?
[(E)-2-methyl-6-phenylhept-2-enyl] butanoate has a molecular weight of 274.40 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-methyl-6-phenylhept-2-enyl] butanoate is sourced from PubChem (CID 91750045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).