5-methylcyclohexa-2,4-diene-1,1-diol

C7H10O2 — CID 69293094

IUPAC5-methylcyclohexa-2,4-diene-1,1-diol
SMILESCC1=CC=CC(O)(O)C1
InChIInChI=1S/C7H10O2/c1-6-3-2-4-7(8,9)5-6/h2-4,8-9H,5H2,1H3
InChIKeyFVKPDFKFIPUXOS-UHFFFAOYSA-N
MW126.15 g/mol
LogP0.57
Rot. Bonds

About 5-methylcyclohexa-2,4-diene-1,1-diol

5-methylcyclohexa-2,4-diene-1,1-diol (PubChem CID 69293094) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is 5-methylcyclohexa-2,4-diene-1,1-diol.

Molecular Properties

Compound Name5-methylcyclohexa-2,4-diene-1,1-diol
PubChem CID69293094
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name5-methylcyclohexa-2,4-diene-1,1-diol
SMILESCC1=CC=CC(O)(O)C1
InChIInChI=1S/C7H10O2/c1-6-3-2-4-7(8,9)5-6/h2-4,8-9H,5H2,1H3
InChIKeyFVKPDFKFIPUXOS-UHFFFAOYSA-N
XLogP0.57
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methylcyclohexa-2,4-diene-1,1-diol?
The IUPAC name of 5-methylcyclohexa-2,4-diene-1,1-diol (CID 69293094) is 5-methylcyclohexa-2,4-diene-1,1-diol.
What is the SMILES notation for 5-methylcyclohexa-2,4-diene-1,1-diol?
The canonical SMILES for 5-methylcyclohexa-2,4-diene-1,1-diol is CC1=CC=CC(O)(O)C1.
What is the InChIKey of 5-methylcyclohexa-2,4-diene-1,1-diol?
The InChIKey is FVKPDFKFIPUXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-6-3-2-4-7(8,9)5-6/h2-4,8-9H,5H2,1H3.
What are the key properties of 5-methylcyclohexa-2,4-diene-1,1-diol?
5-methylcyclohexa-2,4-diene-1,1-diol has a molecular weight of 126.15 g/mol, XLogP of 0.57, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylcyclohexa-2,4-diene-1,1-diol is sourced from PubChem (CID 69293094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).