4-(5-oxohexan-2-yl)cyclohex-2-en-1-one

C12H18O2 — CID 123181960

IUPAC4-(5-oxohexan-2-yl)cyclohex-2-en-1-one
SMILESCC(=O)CCC(C)C1C=CC(=O)CC1
InChIInChI=1S/C12H18O2/c1-9(3-4-10(2)13)11-5-7-12(14)8-6-11/h5,7,9,11H,3-4,6,8H2,1-2H3
InChIKeyZPIZMTIKQLUXCK-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.53
Rot. Bonds4

About 4-(5-oxohexan-2-yl)cyclohex-2-en-1-one

4-(5-oxohexan-2-yl)cyclohex-2-en-1-one (PubChem CID 123181960) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 4-(5-oxohexan-2-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name4-(5-oxohexan-2-yl)cyclohex-2-en-1-one
PubChem CID123181960
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name4-(5-oxohexan-2-yl)cyclohex-2-en-1-one
SMILESCC(=O)CCC(C)C1C=CC(=O)CC1
InChIInChI=1S/C12H18O2/c1-9(3-4-10(2)13)11-5-7-12(14)8-6-11/h5,7,9,11H,3-4,6,8H2,1-2H3
InChIKeyZPIZMTIKQLUXCK-UHFFFAOYSA-N
XLogP2.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4,4-dimethylpentan-2-yl)cyclohex-2-en-1-one
CID 86190844
(3S)-3-[(2R)-6-methylhept-5-en-2-yl]-6-methylidenecyclohexene
CID 11106487
(3R)-3-[(2R)-6-methylhept-5-en-2-yl]-6-methylidenecyclohexene
CID 102426665
(4S)-4-[(1S)-4-methylidenecyclohex-2-en-1-yl]pentanal
CID 15408871
4-(3-methylbut-2-enyl)cyclohex-2-en-1-one
CID 13213616
10,13-dimethyl-17-(5-oxohexan-2-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 58752733
(2E,7Z)-4-propan-2-ylcyclodeca-2,7-dien-1-one
CID 10888785
4-(hydroxymethyl)cyclohex-2-en-1-one
CID 24973928
5-(4-fluoro-4-methylcyclohexyl)hexan-2-one
CID 166775882
[(E)-6,7,7-trimethyloct-5-en-2-yl] 4-oxocyclohex-2-ene-1-carboxylate
CID 176550249
5-(6-methyloxan-3-yl)hexan-2-one
CID 67600492
2-oxo-3-(4-oxocyclohex-2-en-1-yl)propanoic acid
CID 123591457

Frequently Asked Questions

What is the IUPAC name of 4-(5-oxohexan-2-yl)cyclohex-2-en-1-one?
The IUPAC name of 4-(5-oxohexan-2-yl)cyclohex-2-en-1-one (CID 123181960) is 4-(5-oxohexan-2-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 4-(5-oxohexan-2-yl)cyclohex-2-en-1-one?
The canonical SMILES for 4-(5-oxohexan-2-yl)cyclohex-2-en-1-one is CC(=O)CCC(C)C1C=CC(=O)CC1.
What is the InChIKey of 4-(5-oxohexan-2-yl)cyclohex-2-en-1-one?
The InChIKey is ZPIZMTIKQLUXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-9(3-4-10(2)13)11-5-7-12(14)8-6-11/h5,7,9,11H,3-4,6,8H2,1-2H3.
What are the key properties of 4-(5-oxohexan-2-yl)cyclohex-2-en-1-one?
4-(5-oxohexan-2-yl)cyclohex-2-en-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-oxohexan-2-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 123181960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).