2,6,6-trimethylcyclohex-2-ene-1,4-diol

C9H16O2 — CID 85299248

IUPAC2,6,6-trimethylcyclohex-2-ene-1,4-diol
SMILESCC1=CC(O)CC(C)(C)C1O
InChIInChI=1S/C9H16O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4,7-8,10-11H,5H2,1-3H3
InChIKeyGVYFIMKMHDHRLF-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.08
Rot. Bonds

About 2,6,6-trimethylcyclohex-2-ene-1,4-diol

2,6,6-trimethylcyclohex-2-ene-1,4-diol (PubChem CID 85299248) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 2,6,6-trimethylcyclohex-2-ene-1,4-diol.

Molecular Properties

Compound Name2,6,6-trimethylcyclohex-2-ene-1,4-diol
PubChem CID85299248
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name2,6,6-trimethylcyclohex-2-ene-1,4-diol
SMILESCC1=CC(O)CC(C)(C)C1O
InChIInChI=1S/C9H16O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4,7-8,10-11H,5H2,1-3H3
InChIKeyGVYFIMKMHDHRLF-UHFFFAOYSA-N
XLogP1.08
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-ol
CID 90347339
5-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal
CID 74835220
(1R,4R)-4-[(9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-ol
CID 152743344
(2E,4E)-5-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal;(2E,4E)-5-[(1S,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal
CID 162212028
(2E,4E)-5-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienenitrile
CID 89007409
4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
CID 566734
(1R,2S,5S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hex-3-en-2-ol
CID 91746682
3,3-dimethylcyclobutane-1,2-diol
CID 12791421
(2E,4E,6E,8E,10E,12Z,14Z,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenal
CID 5315936
5-methoxy-4,7,7-trimethylcyclohept-3-ene-1,2-diol
CID 22922327
3,4-dimethylcyclohex-2-en-1-ol
CID 101312113
2,6,6-trimethylbicyclo[2.2.0]hex-2-ene
CID 123178278

Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethylcyclohex-2-ene-1,4-diol?
The IUPAC name of 2,6,6-trimethylcyclohex-2-ene-1,4-diol (CID 85299248) is 2,6,6-trimethylcyclohex-2-ene-1,4-diol.
What is the SMILES notation for 2,6,6-trimethylcyclohex-2-ene-1,4-diol?
The canonical SMILES for 2,6,6-trimethylcyclohex-2-ene-1,4-diol is CC1=CC(O)CC(C)(C)C1O.
What is the InChIKey of 2,6,6-trimethylcyclohex-2-ene-1,4-diol?
The InChIKey is GVYFIMKMHDHRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4,7-8,10-11H,5H2,1-3H3.
What are the key properties of 2,6,6-trimethylcyclohex-2-ene-1,4-diol?
2,6,6-trimethylcyclohex-2-ene-1,4-diol has a molecular weight of 156.22 g/mol, XLogP of 1.08, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethylcyclohex-2-ene-1,4-diol is sourced from PubChem (CID 85299248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).