3-methylcyclohexane-1-carbaldehyde

C8H14O — CID 14619448

IUPAC3-methylcyclohexane-1-carbaldehyde
SMILESCC1CCCC(C=O)C1
InChIInChI=1S/C8H14O/c1-7-3-2-4-8(5-7)6-9/h6-8H,2-5H2,1H3
InChIKeyVKKKNBBQMSBFCV-UHFFFAOYSA-N
MW126.20 g/mol
LogP2.01
Rot. Bonds1

About 3-methylcyclohexane-1-carbaldehyde

3-methylcyclohexane-1-carbaldehyde (PubChem CID 14619448) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 3-methylcyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name3-methylcyclohexane-1-carbaldehyde
PubChem CID14619448
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name3-methylcyclohexane-1-carbaldehyde
SMILESCC1CCCC(C=O)C1
InChIInChI=1S/C8H14O/c1-7-3-2-4-8(5-7)6-9/h6-8H,2-5H2,1H3
InChIKeyVKKKNBBQMSBFCV-UHFFFAOYSA-N
XLogP2.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.01
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-methylcyclohexane-1-carbaldehyde?
The IUPAC name of 3-methylcyclohexane-1-carbaldehyde (CID 14619448) is 3-methylcyclohexane-1-carbaldehyde.
What is the SMILES notation for 3-methylcyclohexane-1-carbaldehyde?
The canonical SMILES for 3-methylcyclohexane-1-carbaldehyde is CC1CCCC(C=O)C1.
What is the InChIKey of 3-methylcyclohexane-1-carbaldehyde?
The InChIKey is VKKKNBBQMSBFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-7-3-2-4-8(5-7)6-9/h6-8H,2-5H2,1H3.
What are the key properties of 3-methylcyclohexane-1-carbaldehyde?
3-methylcyclohexane-1-carbaldehyde has a molecular weight of 126.20 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 14619448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).