3-hex-5-enyl-2-methylcyclopent-2-en-1-one

C12H18O — CID 71327503

IUPAC3-hex-5-enyl-2-methylcyclopent-2-en-1-one
SMILESC=CCCCCC1=C(C)C(=O)CC1
InChIInChI=1S/C12H18O/c1-3-4-5-6-7-11-8-9-12(13)10(11)2/h3H,1,4-9H2,2H3
InChIKeyFGSUCMMUDONLEF-UHFFFAOYSA-N
MW178.27 g/mol
LogP3.41
Rot. Bonds5

About 3-hex-5-enyl-2-methylcyclopent-2-en-1-one

3-hex-5-enyl-2-methylcyclopent-2-en-1-one (PubChem CID 71327503) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 3-hex-5-enyl-2-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name3-hex-5-enyl-2-methylcyclopent-2-en-1-one
PubChem CID71327503
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name3-hex-5-enyl-2-methylcyclopent-2-en-1-one
SMILESC=CCCCCC1=C(C)C(=O)CC1
InChIInChI=1S/C12H18O/c1-3-4-5-6-7-11-8-9-12(13)10(11)2/h3H,1,4-9H2,2H3
InChIKeyFGSUCMMUDONLEF-UHFFFAOYSA-N
XLogP3.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-but-3-enyl-2-methylcyclopent-2-en-1-one
CID 10261250
2-but-3-enyl-3-methylcyclopent-2-en-1-one
CID 13024689
2-hept-6-enyl-1,4-dihydroimidazol-5-one
CID 67753530
1-hept-6-enyl-2,3,4,5,6-pentamethylbenzene
CID 91177623
2,3-dimethyl-6-oct-7-enyl-1H-pyridin-4-one
CID 71324385
3-ethenyl-2-methylcyclopent-2-en-1-one;methane;propane
CID 160607365
heptacosa-1,26-diene
CID 58905535
heptadeca-1,16-diene
CID 6429392
1-hex-5-enyl-4-(4-methylphenyl)benzene
CID 59812350
1-hex-5-enylcyclohexene
CID 123683483
ethene;octa-1,7-diene;prop-1-ene
CID 54599064
1-nona-1,8-dienylpyrrolidine-2,5-dione
CID 139765716

Frequently Asked Questions

What is the IUPAC name of 3-hex-5-enyl-2-methylcyclopent-2-en-1-one?
The IUPAC name of 3-hex-5-enyl-2-methylcyclopent-2-en-1-one (CID 71327503) is 3-hex-5-enyl-2-methylcyclopent-2-en-1-one.
What is the SMILES notation for 3-hex-5-enyl-2-methylcyclopent-2-en-1-one?
The canonical SMILES for 3-hex-5-enyl-2-methylcyclopent-2-en-1-one is C=CCCCCC1=C(C)C(=O)CC1.
What is the InChIKey of 3-hex-5-enyl-2-methylcyclopent-2-en-1-one?
The InChIKey is FGSUCMMUDONLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-3-4-5-6-7-11-8-9-12(13)10(11)2/h3H,1,4-9H2,2H3.
What are the key properties of 3-hex-5-enyl-2-methylcyclopent-2-en-1-one?
3-hex-5-enyl-2-methylcyclopent-2-en-1-one has a molecular weight of 178.27 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hex-5-enyl-2-methylcyclopent-2-en-1-one is sourced from PubChem (CID 71327503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).