1-methylcyclohex-4-ene-1,2-diol

C7H12O2 — CID 15577854

IUPAC1-methylcyclohex-4-ene-1,2-diol
SMILESCC1(O)CC=CCC1O
InChIInChI=1S/C7H12O2/c1-7(9)5-3-2-4-6(7)8/h2-3,6,8-9H,4-5H2,1H3
InChIKeyAAYHRAKNHMDNGG-UHFFFAOYSA-N
MW128.17 g/mol
LogP0.45
Rot. Bonds

About 1-methylcyclohex-4-ene-1,2-diol

1-methylcyclohex-4-ene-1,2-diol (PubChem CID 15577854) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 1-methylcyclohex-4-ene-1,2-diol.

Molecular Properties

Compound Name1-methylcyclohex-4-ene-1,2-diol
PubChem CID15577854
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name1-methylcyclohex-4-ene-1,2-diol
SMILESCC1(O)CC=CCC1O
InChIInChI=1S/C7H12O2/c1-7(9)5-3-2-4-6(7)8/h2-3,6,8-9H,4-5H2,1H3
InChIKeyAAYHRAKNHMDNGG-UHFFFAOYSA-N
XLogP0.45
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.45
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

(1R,2R)-cyclohex-4-ene-1,2-diol
CID 11274988
3-Cyclohexene-1-methanol, alpha-hydroxymethyl-
CID 93350
Armillariol A
CID 72697109
Cyclohex-4-ene-1,2-diol
CID 349713
cis-Cyclohex-4-ene-1,2-diol
CID 5325871
(1R,2R)-2-ethylcyclopent-3-en-1-ol
CID 12026730
(1S,2S)-2-methylcyclohex-3-en-1-ol
CID 12882503
(1S,2S)-2-ethylcyclopent-3-en-1-ol
CID 58470757
2-Propyl-catechol
CID 68475566
1,3-Dimethylpyrogallol
CID 70116141
6,6-Dimethyl-3-cyclohexen-1-ol
CID 21560121
1-(Difluoromethyl)cyclohex-4-ene-1,2-diol
CID 89172023

Frequently Asked Questions

What is the IUPAC name of 1-methylcyclohex-4-ene-1,2-diol?
The IUPAC name of 1-methylcyclohex-4-ene-1,2-diol (CID 15577854) is 1-methylcyclohex-4-ene-1,2-diol.
What is the SMILES notation for 1-methylcyclohex-4-ene-1,2-diol?
The canonical SMILES for 1-methylcyclohex-4-ene-1,2-diol is CC1(O)CC=CCC1O.
What is the InChIKey of 1-methylcyclohex-4-ene-1,2-diol?
The InChIKey is AAYHRAKNHMDNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-7(9)5-3-2-4-6(7)8/h2-3,6,8-9H,4-5H2,1H3.
What are the key properties of 1-methylcyclohex-4-ene-1,2-diol?
1-methylcyclohex-4-ene-1,2-diol has a molecular weight of 128.17 g/mol, XLogP of 0.45, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylcyclohex-4-ene-1,2-diol is sourced from PubChem (CID 15577854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).