3-(1-hydroxybutyl)-2,4-dimethylcyclopent-2-en-1-one

C11H18O2 — CID 75972503

IUPAC3-(1-hydroxybutyl)-2,4-dimethylcyclopent-2-en-1-one
SMILESCCCC(O)C1=C(C)C(=O)CC1C
InChIInChI=1S/C11H18O2/c1-4-5-9(12)11-7(2)6-10(13)8(11)3/h7,9,12H,4-6H2,1-3H3
InChIKeyNMGKVGASSWZGPX-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.07
Rot. Bonds3

About 3-(1-hydroxybutyl)-2,4-dimethylcyclopent-2-en-1-one

3-(1-hydroxybutyl)-2,4-dimethylcyclopent-2-en-1-one (PubChem CID 75972503) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 3-(1-hydroxybutyl)-2,4-dimethylcyclopent-2-en-1-one.

Molecular Properties

Compound Name3-(1-hydroxybutyl)-2,4-dimethylcyclopent-2-en-1-one
PubChem CID75972503
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name3-(1-hydroxybutyl)-2,4-dimethylcyclopent-2-en-1-one
SMILESCCCC(O)C1=C(C)C(=O)CC1C
InChIInChI=1S/C11H18O2/c1-4-5-9(12)11-7(2)6-10(13)8(11)3/h7,9,12H,4-6H2,1-3H3
InChIKeyNMGKVGASSWZGPX-UHFFFAOYSA-N
XLogP2.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-4-((1R,2S)-2-Hydroxy-1,4-dimethyl-3-cyclohexen-1-yl)-3-(hydroxymethyl)-4-methyl-2-cyclopenten-1-one
CID 21634730
(3aR,5S,9E,12aS)-5-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-ylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-2-one
CID 46833126
(4Z,6S,9R)-6-hydroxy-2,2,5,9-tetramethyl-6,7,8,9-tetrahydro-1H-cyclopenta[8]annulen-3-one
CID 73347659
2,4,4-Trimethyl-3-hydroxymethylcyclohex-2-en-1-one
CID 14676448
Cyperusol B2
CID 11310916
Cyperusol B1
CID 11368366
(3aR,5R,9E)-5-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-4,5,7,8,11,12-hexahydro-3H-cyclopenta[11]annulen-2-one
CID 44567223
(4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one
CID 132520339
1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propan-1-one
CID 10921468
Columbetdione
CID 10954153
Phomotenone
CID 52953427
1-(4-Hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)butane-1,3-dione
CID 12823834

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxybutyl)-2,4-dimethylcyclopent-2-en-1-one?
The IUPAC name of 3-(1-hydroxybutyl)-2,4-dimethylcyclopent-2-en-1-one (CID 75972503) is 3-(1-hydroxybutyl)-2,4-dimethylcyclopent-2-en-1-one.
What is the SMILES notation for 3-(1-hydroxybutyl)-2,4-dimethylcyclopent-2-en-1-one?
The canonical SMILES for 3-(1-hydroxybutyl)-2,4-dimethylcyclopent-2-en-1-one is CCCC(O)C1=C(C)C(=O)CC1C.
What is the InChIKey of 3-(1-hydroxybutyl)-2,4-dimethylcyclopent-2-en-1-one?
The InChIKey is NMGKVGASSWZGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-5-9(12)11-7(2)6-10(13)8(11)3/h7,9,12H,4-6H2,1-3H3.
What are the key properties of 3-(1-hydroxybutyl)-2,4-dimethylcyclopent-2-en-1-one?
3-(1-hydroxybutyl)-2,4-dimethylcyclopent-2-en-1-one has a molecular weight of 182.26 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxybutyl)-2,4-dimethylcyclopent-2-en-1-one is sourced from PubChem (CID 75972503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).