3,6-dihydroxy-2,4,4-trimethylcyclohexene-1-carbaldehyde

C10H16O3 — CID 141478273

IUPAC3,6-dihydroxy-2,4,4-trimethylcyclohexene-1-carbaldehyde
SMILESCC1=C(C=O)C(O)CC(C)(C)C1O
InChIInChI=1S/C10H16O3/c1-6-7(5-11)8(12)4-10(2,3)9(6)13/h5,8-9,12-13H,4H2,1-3H3
InChIKeyVWQSIGAFROAQLP-UHFFFAOYSA-N
MW184.23 g/mol
LogP0.65
Rot. Bonds1

About 3,6-dihydroxy-2,4,4-trimethylcyclohexene-1-carbaldehyde

3,6-dihydroxy-2,4,4-trimethylcyclohexene-1-carbaldehyde (PubChem CID 141478273) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 3,6-dihydroxy-2,4,4-trimethylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name3,6-dihydroxy-2,4,4-trimethylcyclohexene-1-carbaldehyde
PubChem CID141478273
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name3,6-dihydroxy-2,4,4-trimethylcyclohexene-1-carbaldehyde
SMILESCC1=C(C=O)C(O)CC(C)(C)C1O
InChIInChI=1S/C10H16O3/c1-6-7(5-11)8(12)4-10(2,3)9(6)13/h5,8-9,12-13H,4H2,1-3H3
InChIKeyVWQSIGAFROAQLP-UHFFFAOYSA-N
XLogP0.65
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dihydroxy-2,4,4-trimethylcyclohexene-1-carbaldehyde?
The IUPAC name of 3,6-dihydroxy-2,4,4-trimethylcyclohexene-1-carbaldehyde (CID 141478273) is 3,6-dihydroxy-2,4,4-trimethylcyclohexene-1-carbaldehyde.
What is the SMILES notation for 3,6-dihydroxy-2,4,4-trimethylcyclohexene-1-carbaldehyde?
The canonical SMILES for 3,6-dihydroxy-2,4,4-trimethylcyclohexene-1-carbaldehyde is CC1=C(C=O)C(O)CC(C)(C)C1O.
What is the InChIKey of 3,6-dihydroxy-2,4,4-trimethylcyclohexene-1-carbaldehyde?
The InChIKey is VWQSIGAFROAQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-6-7(5-11)8(12)4-10(2,3)9(6)13/h5,8-9,12-13H,4H2,1-3H3.
What are the key properties of 3,6-dihydroxy-2,4,4-trimethylcyclohexene-1-carbaldehyde?
3,6-dihydroxy-2,4,4-trimethylcyclohexene-1-carbaldehyde has a molecular weight of 184.23 g/mol, XLogP of 0.65, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydroxy-2,4,4-trimethylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 141478273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).