2-[(E)-hex-1-enyl]-3-methylcyclopent-2-en-1-one

C12H18O — CID 14060396

IUPAC2-[(E)-hex-1-enyl]-3-methylcyclopent-2-en-1-one
SMILESCCCC/C=C/C1=C(C)CCC1=O
InChIInChI=1S/C12H18O/c1-3-4-5-6-7-11-10(2)8-9-12(11)13/h6-7H,3-5,8-9H2,1-2H3/b7-6+
InChIKeyRFZGLAOGGWDKOZ-VOTSOKGWSA-N
MW178.27 g/mol
LogP3.41
Rot. Bonds4

About 2-[(E)-hex-1-enyl]-3-methylcyclopent-2-en-1-one

2-[(E)-hex-1-enyl]-3-methylcyclopent-2-en-1-one (PubChem CID 14060396) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 2-[(E)-hex-1-enyl]-3-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[(E)-hex-1-enyl]-3-methylcyclopent-2-en-1-one
PubChem CID14060396
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name2-[(E)-hex-1-enyl]-3-methylcyclopent-2-en-1-one
SMILESCCCC/C=C/C1=C(C)CCC1=O
InChIInChI=1S/C12H18O/c1-3-4-5-6-7-11-10(2)8-9-12(11)13/h6-7H,3-5,8-9H2,1-2H3/b7-6+
InChIKeyRFZGLAOGGWDKOZ-VOTSOKGWSA-N
XLogP3.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-hex-1-enyl]-3-methylcyclopent-2-en-1-one?
The IUPAC name of 2-[(E)-hex-1-enyl]-3-methylcyclopent-2-en-1-one (CID 14060396) is 2-[(E)-hex-1-enyl]-3-methylcyclopent-2-en-1-one.
What is the SMILES notation for 2-[(E)-hex-1-enyl]-3-methylcyclopent-2-en-1-one?
The canonical SMILES for 2-[(E)-hex-1-enyl]-3-methylcyclopent-2-en-1-one is CCCC/C=C/C1=C(C)CCC1=O.
What is the InChIKey of 2-[(E)-hex-1-enyl]-3-methylcyclopent-2-en-1-one?
The InChIKey is RFZGLAOGGWDKOZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H18O/c1-3-4-5-6-7-11-10(2)8-9-12(11)13/h6-7H,3-5,8-9H2,1-2H3/b7-6+.
What are the key properties of 2-[(E)-hex-1-enyl]-3-methylcyclopent-2-en-1-one?
2-[(E)-hex-1-enyl]-3-methylcyclopent-2-en-1-one has a molecular weight of 178.27 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-hex-1-enyl]-3-methylcyclopent-2-en-1-one is sourced from PubChem (CID 14060396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).