3,3-dimethyl-5-oxocyclohexane-1-carbaldehyde

C9H14O2 — CID 543470

IUPAC3,3-dimethyl-5-oxocyclohexane-1-carbaldehyde
SMILESCC1(C)CC(=O)CC(C=O)C1
InChIInChI=1S/C9H14O2/c1-9(2)4-7(6-10)3-8(11)5-9/h6-7H,3-5H2,1-2H3
InChIKeyXNXKKWISKGQKGZ-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.58
Rot. Bonds1

About 3,3-dimethyl-5-oxocyclohexane-1-carbaldehyde

3,3-dimethyl-5-oxocyclohexane-1-carbaldehyde (PubChem CID 543470) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3,3-dimethyl-5-oxocyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name3,3-dimethyl-5-oxocyclohexane-1-carbaldehyde
PubChem CID543470
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3,3-dimethyl-5-oxocyclohexane-1-carbaldehyde
SMILESCC1(C)CC(=O)CC(C=O)C1
InChIInChI=1S/C9H14O2/c1-9(2)4-7(6-10)3-8(11)5-9/h6-7H,3-5H2,1-2H3
InChIKeyXNXKKWISKGQKGZ-UHFFFAOYSA-N
XLogP1.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-oxocyclohexane-1-carbaldehyde?
The IUPAC name of 3,3-dimethyl-5-oxocyclohexane-1-carbaldehyde (CID 543470) is 3,3-dimethyl-5-oxocyclohexane-1-carbaldehyde.
What is the SMILES notation for 3,3-dimethyl-5-oxocyclohexane-1-carbaldehyde?
The canonical SMILES for 3,3-dimethyl-5-oxocyclohexane-1-carbaldehyde is CC1(C)CC(=O)CC(C=O)C1.
What is the InChIKey of 3,3-dimethyl-5-oxocyclohexane-1-carbaldehyde?
The InChIKey is XNXKKWISKGQKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-9(2)4-7(6-10)3-8(11)5-9/h6-7H,3-5H2,1-2H3.
What are the key properties of 3,3-dimethyl-5-oxocyclohexane-1-carbaldehyde?
3,3-dimethyl-5-oxocyclohexane-1-carbaldehyde has a molecular weight of 154.21 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-oxocyclohexane-1-carbaldehyde is sourced from PubChem (CID 543470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).