2-(5-methylhexyl)cyclopent-2-en-1-one

C12H20O — CID 22603841

IUPAC2-(5-methylhexyl)cyclopent-2-en-1-one
SMILESCC(C)CCCCC1=CCCC1=O
InChIInChI=1S/C12H20O/c1-10(2)6-3-4-7-11-8-5-9-12(11)13/h8,10H,3-7,9H2,1-2H3
InChIKeyOMBUYRBAWCAPDG-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.49
Rot. Bonds5

About 2-(5-methylhexyl)cyclopent-2-en-1-one

2-(5-methylhexyl)cyclopent-2-en-1-one (PubChem CID 22603841) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 2-(5-methylhexyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name2-(5-methylhexyl)cyclopent-2-en-1-one
PubChem CID22603841
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name2-(5-methylhexyl)cyclopent-2-en-1-one
SMILESCC(C)CCCCC1=CCCC1=O
InChIInChI=1S/C12H20O/c1-10(2)6-3-4-7-11-8-5-9-12(11)13/h8,10H,3-7,9H2,1-2H3
InChIKeyOMBUYRBAWCAPDG-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

2-[8,9-dihydroxy-7-(trimethylsilyloxymethyl)nonyl]cyclopent-2-en-1-one
CID 57179024
2-heptylcyclohex-2-en-1-one
CID 24972401
2-[4-(furan-2-yl)butyl]cyclopent-2-en-1-one
CID 15782202
2-(5-oxocyclopenten-1-yl)ethyl acetate
CID 13075020
2-(aminomethyl)cyclopent-2-en-1-one
CID 54565407
(2R)-2-methyl-4-(5-methylhexyl)-2H-furan-5-one
CID 162984436
1-ethyl-2,5-dimethyl-4-(5-methylhexyl)benzene
CID 143814154
ethyl 8-(6-oxocyclohexen-1-yl)octanoate
CID 21403262
3,5-bis(5-methylhexyl)pyridine
CID 90749065
4-(4-methylpentyl)-1-oxaspiro[2.5]oct-4-en-6-one
CID 19034353
1-(5-methylhexyl)pyrrolidine-2,3-dione
CID 115325851
1-(9-methyldecyl)-5-methylidenecyclopenta-1,3-diene
CID 123240339

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylhexyl)cyclopent-2-en-1-one?
The IUPAC name of 2-(5-methylhexyl)cyclopent-2-en-1-one (CID 22603841) is 2-(5-methylhexyl)cyclopent-2-en-1-one.
What is the SMILES notation for 2-(5-methylhexyl)cyclopent-2-en-1-one?
The canonical SMILES for 2-(5-methylhexyl)cyclopent-2-en-1-one is CC(C)CCCCC1=CCCC1=O.
What is the InChIKey of 2-(5-methylhexyl)cyclopent-2-en-1-one?
The InChIKey is OMBUYRBAWCAPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-10(2)6-3-4-7-11-8-5-9-12(11)13/h8,10H,3-7,9H2,1-2H3.
What are the key properties of 2-(5-methylhexyl)cyclopent-2-en-1-one?
2-(5-methylhexyl)cyclopent-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-(5-methylhexyl)cyclopent-2-en-1-one is sourced from PubChem (CID 22603841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).