4,4-dimethoxy-1-methylcyclohexa-2,5-dien-1-ol

C9H14O3 — CID 15700010

IUPAC4,4-dimethoxy-1-methylcyclohexa-2,5-dien-1-ol
SMILESCOC1(OC)C=CC(C)(O)C=C1
InChIInChI=1S/C9H14O3/c1-8(10)4-6-9(11-2,12-3)7-5-8/h4-7,10H,1-3H3
InChIKeyZVSHYFMAWMDEFM-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.85
Rot. Bonds2

About 4,4-dimethoxy-1-methylcyclohexa-2,5-dien-1-ol

4,4-dimethoxy-1-methylcyclohexa-2,5-dien-1-ol (PubChem CID 15700010) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 4,4-dimethoxy-1-methylcyclohexa-2,5-dien-1-ol.

Molecular Properties

Compound Name4,4-dimethoxy-1-methylcyclohexa-2,5-dien-1-ol
PubChem CID15700010
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name4,4-dimethoxy-1-methylcyclohexa-2,5-dien-1-ol
SMILESCOC1(OC)C=CC(C)(O)C=C1
InChIInChI=1S/C9H14O3/c1-8(10)4-6-9(11-2,12-3)7-5-8/h4-7,10H,1-3H3
InChIKeyZVSHYFMAWMDEFM-UHFFFAOYSA-N
XLogP0.85
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-1-methylcyclohexa-2,5-dien-1-ol?
The IUPAC name of 4,4-dimethoxy-1-methylcyclohexa-2,5-dien-1-ol (CID 15700010) is 4,4-dimethoxy-1-methylcyclohexa-2,5-dien-1-ol.
What is the SMILES notation for 4,4-dimethoxy-1-methylcyclohexa-2,5-dien-1-ol?
The canonical SMILES for 4,4-dimethoxy-1-methylcyclohexa-2,5-dien-1-ol is COC1(OC)C=CC(C)(O)C=C1.
What is the InChIKey of 4,4-dimethoxy-1-methylcyclohexa-2,5-dien-1-ol?
The InChIKey is ZVSHYFMAWMDEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-8(10)4-6-9(11-2,12-3)7-5-8/h4-7,10H,1-3H3.
What are the key properties of 4,4-dimethoxy-1-methylcyclohexa-2,5-dien-1-ol?
4,4-dimethoxy-1-methylcyclohexa-2,5-dien-1-ol has a molecular weight of 170.21 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-1-methylcyclohexa-2,5-dien-1-ol is sourced from PubChem (CID 15700010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).