3,5-dimethylcyclohexane-1-carbaldehyde

C9H16O — CID 21396700

IUPAC3,5-dimethylcyclohexane-1-carbaldehyde
SMILESCC1CC(C)CC(C=O)C1
InChIInChI=1S/C9H16O/c1-7-3-8(2)5-9(4-7)6-10/h6-9H,3-5H2,1-2H3
InChIKeyQUUHIGZNKCUPOP-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.26
Rot. Bonds1

About 3,5-dimethylcyclohexane-1-carbaldehyde

3,5-dimethylcyclohexane-1-carbaldehyde (PubChem CID 21396700) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 3,5-dimethylcyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name3,5-dimethylcyclohexane-1-carbaldehyde
PubChem CID21396700
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name3,5-dimethylcyclohexane-1-carbaldehyde
SMILESCC1CC(C)CC(C=O)C1
InChIInChI=1S/C9H16O/c1-7-3-8(2)5-9(4-7)6-10/h6-9H,3-5H2,1-2H3
InChIKeyQUUHIGZNKCUPOP-UHFFFAOYSA-N
XLogP2.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethylcyclohexane-1-carbaldehyde?
The IUPAC name of 3,5-dimethylcyclohexane-1-carbaldehyde (CID 21396700) is 3,5-dimethylcyclohexane-1-carbaldehyde.
What is the SMILES notation for 3,5-dimethylcyclohexane-1-carbaldehyde?
The canonical SMILES for 3,5-dimethylcyclohexane-1-carbaldehyde is CC1CC(C)CC(C=O)C1.
What is the InChIKey of 3,5-dimethylcyclohexane-1-carbaldehyde?
The InChIKey is QUUHIGZNKCUPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-7-3-8(2)5-9(4-7)6-10/h6-9H,3-5H2,1-2H3.
What are the key properties of 3,5-dimethylcyclohexane-1-carbaldehyde?
3,5-dimethylcyclohexane-1-carbaldehyde has a molecular weight of 140.23 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 21396700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).