6,6-dihydroxy-4,4-dimethylcyclohex-2-ene-1-carbaldehyde

C9H14O3 — CID 88542007

IUPAC6,6-dihydroxy-4,4-dimethylcyclohex-2-ene-1-carbaldehyde
SMILESCC1(C)C=CC(C=O)C(O)(O)C1
InChIInChI=1S/C9H14O3/c1-8(2)4-3-7(5-10)9(11,12)6-8/h3-5,7,11-12H,6H2,1-2H3
InChIKeyBNGQUZNUWLTCSO-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.47
Rot. Bonds1

About 6,6-dihydroxy-4,4-dimethylcyclohex-2-ene-1-carbaldehyde

6,6-dihydroxy-4,4-dimethylcyclohex-2-ene-1-carbaldehyde (PubChem CID 88542007) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 6,6-dihydroxy-4,4-dimethylcyclohex-2-ene-1-carbaldehyde.

Molecular Properties

Compound Name6,6-dihydroxy-4,4-dimethylcyclohex-2-ene-1-carbaldehyde
PubChem CID88542007
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name6,6-dihydroxy-4,4-dimethylcyclohex-2-ene-1-carbaldehyde
SMILESCC1(C)C=CC(C=O)C(O)(O)C1
InChIInChI=1S/C9H14O3/c1-8(2)4-3-7(5-10)9(11,12)6-8/h3-5,7,11-12H,6H2,1-2H3
InChIKeyBNGQUZNUWLTCSO-UHFFFAOYSA-N
XLogP0.47
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 6,6-dihydroxy-4,4-dimethylcyclohex-2-ene-1-carbaldehyde?
The IUPAC name of 6,6-dihydroxy-4,4-dimethylcyclohex-2-ene-1-carbaldehyde (CID 88542007) is 6,6-dihydroxy-4,4-dimethylcyclohex-2-ene-1-carbaldehyde.
What is the SMILES notation for 6,6-dihydroxy-4,4-dimethylcyclohex-2-ene-1-carbaldehyde?
The canonical SMILES for 6,6-dihydroxy-4,4-dimethylcyclohex-2-ene-1-carbaldehyde is CC1(C)C=CC(C=O)C(O)(O)C1.
What is the InChIKey of 6,6-dihydroxy-4,4-dimethylcyclohex-2-ene-1-carbaldehyde?
The InChIKey is BNGQUZNUWLTCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-8(2)4-3-7(5-10)9(11,12)6-8/h3-5,7,11-12H,6H2,1-2H3.
What are the key properties of 6,6-dihydroxy-4,4-dimethylcyclohex-2-ene-1-carbaldehyde?
6,6-dihydroxy-4,4-dimethylcyclohex-2-ene-1-carbaldehyde has a molecular weight of 170.21 g/mol, XLogP of 0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dihydroxy-4,4-dimethylcyclohex-2-ene-1-carbaldehyde is sourced from PubChem (CID 88542007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).