4-(4,6-dimethylcyclohex-3-en-1-yl)-4-hydroxybutan-2-one

C12H20O2 — CID 538541

IUPAC4-(4,6-dimethylcyclohex-3-en-1-yl)-4-hydroxybutan-2-one
SMILESCC(=O)CC(O)C1CC=C(C)CC1C
InChIInChI=1S/C12H20O2/c1-8-4-5-11(9(2)6-8)12(14)7-10(3)13/h4,9,11-12,14H,5-7H2,1-3H3
InChIKeyHITSDNYWNBVKPI-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.32
Rot. Bonds3

About 4-(4,6-dimethylcyclohex-3-en-1-yl)-4-hydroxybutan-2-one

4-(4,6-dimethylcyclohex-3-en-1-yl)-4-hydroxybutan-2-one (PubChem CID 538541) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 4-(4,6-dimethylcyclohex-3-en-1-yl)-4-hydroxybutan-2-one.

Molecular Properties

Compound Name4-(4,6-dimethylcyclohex-3-en-1-yl)-4-hydroxybutan-2-one
PubChem CID538541
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name4-(4,6-dimethylcyclohex-3-en-1-yl)-4-hydroxybutan-2-one
SMILESCC(=O)CC(O)C1CC=C(C)CC1C
InChIInChI=1S/C12H20O2/c1-8-4-5-11(9(2)6-8)12(14)7-10(3)13/h4,9,11-12,14H,5-7H2,1-3H3
InChIKeyHITSDNYWNBVKPI-UHFFFAOYSA-N
XLogP2.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one
CID 118284
(+)-Hernandulcin
CID 125608
Lepidiumterpenoid
CID 10668972
6-(2-Hydroxy-6-methylhept-5-en-2-yl)-3-methylcyclohex-2-en-1-one
CID 12051505
Aculene D
CID 146672910
(3R,4E,6R,7S)-3,6-dihydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-4-en-1-one
CID 11368769
(4R)-4-[(3S)-3,4-dihydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 23583100
(4R)-4-[(3R)-3,4-dihydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 156011196
(4aR,9R,9aR)-9-hydroxy-4,4,6,9a-tetramethyl-1,2,3,4a,8,9-hexahydrobenzo[7]annulen-7-one
CID 10514007
2-Hepten-4-one, 6-hydroxy-2-methyl-6-(4-methyl-3-cyclohexen-1-yl)-
CID 558123
4-Hydroxy-3-methyl-6-(6-methylhept-5-en-2-yl)cyclohex-2-en-1-one
CID 17747181
9-Undecen-2-one, 4-hydroxy-3,6,10-trimethyl-
CID 109182

Frequently Asked Questions

What is the IUPAC name of 4-(4,6-dimethylcyclohex-3-en-1-yl)-4-hydroxybutan-2-one?
The IUPAC name of 4-(4,6-dimethylcyclohex-3-en-1-yl)-4-hydroxybutan-2-one (CID 538541) is 4-(4,6-dimethylcyclohex-3-en-1-yl)-4-hydroxybutan-2-one.
What is the SMILES notation for 4-(4,6-dimethylcyclohex-3-en-1-yl)-4-hydroxybutan-2-one?
The canonical SMILES for 4-(4,6-dimethylcyclohex-3-en-1-yl)-4-hydroxybutan-2-one is CC(=O)CC(O)C1CC=C(C)CC1C.
What is the InChIKey of 4-(4,6-dimethylcyclohex-3-en-1-yl)-4-hydroxybutan-2-one?
The InChIKey is HITSDNYWNBVKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-8-4-5-11(9(2)6-8)12(14)7-10(3)13/h4,9,11-12,14H,5-7H2,1-3H3.
What are the key properties of 4-(4,6-dimethylcyclohex-3-en-1-yl)-4-hydroxybutan-2-one?
4-(4,6-dimethylcyclohex-3-en-1-yl)-4-hydroxybutan-2-one has a molecular weight of 196.29 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dimethylcyclohex-3-en-1-yl)-4-hydroxybutan-2-one is sourced from PubChem (CID 538541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).