5-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one

C15H24O2 — CID 71336953

IUPAC5-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one
SMILESCC1=C(C=CC(=O)CC(C)O)C(C)(C)CCC1
InChIInChI=1S/C15H24O2/c1-11-6-5-9-15(3,4)14(11)8-7-13(17)10-12(2)16/h7-8,12,16H,5-6,9-10H2,1-4H3
InChIKeyAKCIWINXSFBRPJ-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.41
Rot. Bonds4

About 5-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one

5-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one (PubChem CID 71336953) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 5-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one.

Molecular Properties

Compound Name5-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one
PubChem CID71336953
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name5-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one
SMILESCC1=C(C=CC(=O)CC(C)O)C(C)(C)CCC1
InChIInChI=1S/C15H24O2/c1-11-6-5-9-15(3,4)14(11)8-7-13(17)10-12(2)16/h7-8,12,16H,5-6,9-10H2,1-4H3
InChIKeyAKCIWINXSFBRPJ-UHFFFAOYSA-N
XLogP3.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 77238031
(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
CID 5383969
(Z,2S)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
CID 76968694
sodium;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;acetate
CID 70627257
carbon monoxide;iron;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 11759358
(4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoyl chloride
CID 89234126
(E)-N-methoxy-N-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide
CID 10561866
2-[(E)-5,5-dimethoxy-3-methylidenepent-1-enyl]-1,3,3-trimethylcyclohexene
CID 15463222
pyrazine;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 67566143
(E)-1-piperazin-1-yl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
CID 66857183
(4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienal
CID 148810051
(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)(1,2-13C2)penta-2,4-dien-1-ol
CID 10609084

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one?
The IUPAC name of 5-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one (CID 71336953) is 5-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one.
What is the SMILES notation for 5-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one?
The canonical SMILES for 5-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one is CC1=C(C=CC(=O)CC(C)O)C(C)(C)CCC1.
What is the InChIKey of 5-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one?
The InChIKey is AKCIWINXSFBRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-11-6-5-9-15(3,4)14(11)8-7-13(17)10-12(2)16/h7-8,12,16H,5-6,9-10H2,1-4H3.
What are the key properties of 5-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one?
5-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one has a molecular weight of 236.35 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one is sourced from PubChem (CID 71336953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).