4-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one

C13H22O3 — CID 538674

IUPAC4-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one
SMILESCC(=O)C=CC1(O)C(C)(C)CCCC1(C)O
InChIInChI=1S/C13H22O3/c1-10(14)6-9-13(16)11(2,3)7-5-8-12(13,4)15/h6,9,15-16H,5,7-8H2,1-4H3
InChIKeyAYWGPQFATRWJMF-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.82
Rot. Bonds2

About 4-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one

4-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one (PubChem CID 538674) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one.

Molecular Properties

Compound Name4-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one
PubChem CID538674
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name4-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one
SMILESCC(=O)C=CC1(O)C(C)(C)CCCC1(C)O
InChIInChI=1S/C13H22O3/c1-10(14)6-9-13(16)11(2,3)7-5-8-12(13,4)15/h6,9,15-16H,5,7-8H2,1-4H3
InChIKeyAYWGPQFATRWJMF-UHFFFAOYSA-N
XLogP1.82
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Buten-2-one, 4-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-, [1alpha(E),2beta]-
CID 5363659
(2E,4E,6E,8E,10E,12E,14E)-15-((1R,2R)-1,2-Dihydroxy-2,6,6-trimethylcyclohexyl)-4,9,13-trimethyl-2,4,6,8,10,12,14-pentadecaheptaenoic acid
CID 5281225
(2E,4E)-5-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoic acid
CID 15693867
Dihydroxy-beta-ionone
CID 15693868
(3E,5E,7E,9E)-10-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-4,8-dimethyldeca-3,5,7,9-tetraen-2-one
CID 44287065
5-(1,2-Dihydroxy-2,6,6-trimethylcyclohexyl)-3-methylpenta-2,4-dienoic acid
CID 78384795
(5s,6s)5,6-Dihydroxy-5,6-dihydro-beta-ionone
CID 101637769
3-Buten-2-one, 4-(2-hydroxy-2,6,6-trimethylcyclohexyl)-
CID 5363768
4-(1-Hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one
CID 85777950
(2E,4E,6E,8E,10E,12E,14E)-15-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenoic acid
CID 5370106
4-(2-Hydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one
CID 539340
(E)-4-(1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl)but-3-en-2-one
CID 24177528

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one?
The IUPAC name of 4-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one (CID 538674) is 4-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one.
What is the SMILES notation for 4-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one?
The canonical SMILES for 4-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one is CC(=O)C=CC1(O)C(C)(C)CCCC1(C)O.
What is the InChIKey of 4-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one?
The InChIKey is AYWGPQFATRWJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-10(14)6-9-13(16)11(2,3)7-5-8-12(13,4)15/h6,9,15-16H,5,7-8H2,1-4H3.
What are the key properties of 4-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one?
4-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one has a molecular weight of 226.32 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one is sourced from PubChem (CID 538674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).