4-hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one

C13H22O2 — CID 11042032

IUPAC4-hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one
SMILESCC(=O)CC(O)C1C(C)=CCCC1(C)C
InChIInChI=1S/C13H22O2/c1-9-6-5-7-13(3,4)12(9)11(15)8-10(2)14/h6,11-12,15H,5,7-8H2,1-4H3
InChIKeyMKQZJJMFYZCZIF-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.71
Rot. Bonds3

About 4-hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one

4-hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one (PubChem CID 11042032) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 4-hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one.

Molecular Properties

Compound Name4-hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one
PubChem CID11042032
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name4-hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one
SMILESCC(=O)CC(O)C1C(C)=CCCC1(C)C
InChIInChI=1S/C13H22O2/c1-9-6-5-7-13(3,4)12(9)11(15)8-10(2)14/h6,11-12,15H,5,7-8H2,1-4H3
InChIKeyMKQZJJMFYZCZIF-UHFFFAOYSA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.71
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

(1S,3R)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butane-1,3-diol
CID 11846611
methyl (3R)-3-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butanoate
CID 11020552
2,6,6-trimethylcyclohex-2-ene-1-carbothioate
CID 19867145
2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride
CID 14042479
(6S)-1,5,5,6-tetramethylcyclohexene
CID 11768696
(E)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-2-en-1-one
CID 134872489
6-ethyl-1,5,5-trimethylcyclohexene
CID 143426424
3-methyl-2-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enal
CID 141222182
(Z,3S)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-1-en-3-ol
CID 125183462
(Z)-2-methyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enal
CID 20838852
[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]methanethiol
CID 3085622
(E)-2,3-dimethyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enal
CID 6437431

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one?
The IUPAC name of 4-hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one (CID 11042032) is 4-hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one.
What is the SMILES notation for 4-hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one?
The canonical SMILES for 4-hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one is CC(=O)CC(O)C1C(C)=CCCC1(C)C.
What is the InChIKey of 4-hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one?
The InChIKey is MKQZJJMFYZCZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-9-6-5-7-13(3,4)12(9)11(15)8-10(2)14/h6,11-12,15H,5,7-8H2,1-4H3.
What are the key properties of 4-hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one?
4-hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one has a molecular weight of 210.32 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one is sourced from PubChem (CID 11042032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).