2-hexyl-5-methylcyclopent-2-en-1-one

C12H20O — CID 15525080

IUPAC2-hexyl-5-methylcyclopent-2-en-1-one
SMILESCCCCCCC1=CCC(C)C1=O
InChIInChI=1S/C12H20O/c1-3-4-5-6-7-11-9-8-10(2)12(11)13/h9-10H,3-8H2,1-2H3
InChIKeyIWHAIXPEUKBIKF-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.49
Rot. Bonds5

About 2-hexyl-5-methylcyclopent-2-en-1-one

2-hexyl-5-methylcyclopent-2-en-1-one (PubChem CID 15525080) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 2-hexyl-5-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name2-hexyl-5-methylcyclopent-2-en-1-one
PubChem CID15525080
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name2-hexyl-5-methylcyclopent-2-en-1-one
SMILESCCCCCCC1=CCC(C)C1=O
InChIInChI=1S/C12H20O/c1-3-4-5-6-7-11-9-8-10(2)12(11)13/h9-10H,3-8H2,1-2H3
InChIKeyIWHAIXPEUKBIKF-UHFFFAOYSA-N
XLogP3.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.49
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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Related Compounds

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CID 16724
Carvone, (+-)-
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Carvone, (-)-
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beta-DAMASCONE
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(+-)-Piperitone
CID 6987
Piperitone, L-
CID 107561
2-Cyclopenten-1-one, 2-pentyl-
CID 117549
Tetrahydro-pseudo-ionone
CID 102604
3-Methyl-5-propylcyclohex-2-en-1-one
CID 3782139
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CID 6437428
Nerone
CID 35785
1-(5,5-Dimethylcyclohexen-1-yl)pent-4-en-1-one
CID 92606

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-5-methylcyclopent-2-en-1-one?
The IUPAC name of 2-hexyl-5-methylcyclopent-2-en-1-one (CID 15525080) is 2-hexyl-5-methylcyclopent-2-en-1-one.
What is the SMILES notation for 2-hexyl-5-methylcyclopent-2-en-1-one?
The canonical SMILES for 2-hexyl-5-methylcyclopent-2-en-1-one is CCCCCCC1=CCC(C)C1=O.
What is the InChIKey of 2-hexyl-5-methylcyclopent-2-en-1-one?
The InChIKey is IWHAIXPEUKBIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-3-4-5-6-7-11-9-8-10(2)12(11)13/h9-10H,3-8H2,1-2H3.
What are the key properties of 2-hexyl-5-methylcyclopent-2-en-1-one?
2-hexyl-5-methylcyclopent-2-en-1-one has a molecular weight of 180.29 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-5-methylcyclopent-2-en-1-one is sourced from PubChem (CID 15525080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).