(1S)-2,2-dimethyl-5-oxocyclohexane-1-carbaldehyde

C9H14O2 — CID 45083822

IUPAC(1S)-2,2-dimethyl-5-oxocyclohexane-1-carbaldehyde
SMILESCC1(C)CCC(=O)C[C@@H]1C=O
InChIInChI=1S/C9H14O2/c1-9(2)4-3-8(11)5-7(9)6-10/h6-7H,3-5H2,1-2H3/t7-/m1/s1
InChIKeyOUJDGRFKUQZUGI-SSDOTTSWSA-N
MW154.21 g/mol
LogP1.58
Rot. Bonds1

About (1S)-2,2-dimethyl-5-oxocyclohexane-1-carbaldehyde

(1S)-2,2-dimethyl-5-oxocyclohexane-1-carbaldehyde (PubChem CID 45083822) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (1S)-2,2-dimethyl-5-oxocyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name(1S)-2,2-dimethyl-5-oxocyclohexane-1-carbaldehyde
PubChem CID45083822
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(1S)-2,2-dimethyl-5-oxocyclohexane-1-carbaldehyde
SMILESCC1(C)CCC(=O)C[C@@H]1C=O
InChIInChI=1S/C9H14O2/c1-9(2)4-3-8(11)5-7(9)6-10/h6-7H,3-5H2,1-2H3/t7-/m1/s1
InChIKeyOUJDGRFKUQZUGI-SSDOTTSWSA-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'}

Analyze (1S)-2,2-dimethyl-5-oxocyclohexane-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-dimethyl-5-oxocyclohexane-1-carbaldehyde?
The IUPAC name of (1S)-2,2-dimethyl-5-oxocyclohexane-1-carbaldehyde (CID 45083822) is (1S)-2,2-dimethyl-5-oxocyclohexane-1-carbaldehyde.
What is the SMILES notation for (1S)-2,2-dimethyl-5-oxocyclohexane-1-carbaldehyde?
The canonical SMILES for (1S)-2,2-dimethyl-5-oxocyclohexane-1-carbaldehyde is CC1(C)CCC(=O)C[C@@H]1C=O.
What is the InChIKey of (1S)-2,2-dimethyl-5-oxocyclohexane-1-carbaldehyde?
The InChIKey is OUJDGRFKUQZUGI-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H14O2/c1-9(2)4-3-8(11)5-7(9)6-10/h6-7H,3-5H2,1-2H3/t7-/m1/s1.
What are the key properties of (1S)-2,2-dimethyl-5-oxocyclohexane-1-carbaldehyde?
(1S)-2,2-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 (1S)-2,2-dimethyl-5-oxocyclohexane-1-carbaldehyde is sourced from PubChem (CID 45083822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).