(4R)-3,3,4-trimethyl-2-oxocyclohexane-1-carbaldehyde

C10H16O2 — CID 90686947

IUPAC(4R)-3,3,4-trimethyl-2-oxocyclohexane-1-carbaldehyde
SMILESC[C@@H]1CCC(C=O)C(=O)C1(C)C
InChIInChI=1S/C10H16O2/c1-7-4-5-8(6-11)9(12)10(7,2)3/h6-8H,4-5H2,1-3H3/t7-,8?/m1/s1
InChIKeyRRCNIHKGWASEBH-GVHYBUMESA-N
MW168.24 g/mol
LogP1.83
Rot. Bonds1

About (4R)-3,3,4-trimethyl-2-oxocyclohexane-1-carbaldehyde

(4R)-3,3,4-trimethyl-2-oxocyclohexane-1-carbaldehyde (PubChem CID 90686947) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (4R)-3,3,4-trimethyl-2-oxocyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name(4R)-3,3,4-trimethyl-2-oxocyclohexane-1-carbaldehyde
PubChem CID90686947
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(4R)-3,3,4-trimethyl-2-oxocyclohexane-1-carbaldehyde
SMILESC[C@@H]1CCC(C=O)C(=O)C1(C)C
InChIInChI=1S/C10H16O2/c1-7-4-5-8(6-11)9(12)10(7,2)3/h6-8H,4-5H2,1-3H3/t7-,8?/m1/s1
InChIKeyRRCNIHKGWASEBH-GVHYBUMESA-N
XLogP1.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4R)-3,3,4-trimethyl-2-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

Related Compounds

3,3,4-trimethyl-2-oxocyclopentane-1-carbaldehyde
CID 130025531
3,3-dimethyl-2-oxocyclopentane-1-carbaldehyde
CID 79857887
1,1,2,3,3-pentamethyl-4-oxo-2,3a,5,6,7,7a-hexahydroindene-5-carbaldehyde
CID 86673210
(4aS)-2,5,5,8a-tetramethyl-1,6-dioxo-4,4a,7,8-tetrahydro-3H-isoquinoline-7-carbaldehyde
CID 142398011
(4'aS,8'aS)-5',5',8'a-trimethyl-1'-oxospiro[1,3-dioxolane-2,6'-2,3,4,4a,7,8-hexahydronaphthalene]-2'-carbaldehyde
CID 88858959
4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbaldehyde
CID 142407565
2,2,3,6-tetramethylcyclohexane-1-carbaldehyde
CID 18791057
10,11,11-trimethyl-5-oxobicyclo[5.3.1]undec-1(10)-ene-4-carbaldehyde
CID 134922617
2,2,3-trimethylcyclopentan-1-ol;2,2,3-trimethylcyclopentan-1-one
CID 157414716
2,3,3-trimethylcyclopentane-1-carbaldehyde
CID 91750029
methoxymethane;(2S)-2-methylcyclohexane-1-carbaldehyde
CID 142164429
2-(2,2,3-trimethylcyclopentyl)acetaldehyde
CID 22414255

Frequently Asked Questions

What is the IUPAC name of (4R)-3,3,4-trimethyl-2-oxocyclohexane-1-carbaldehyde?
The IUPAC name of (4R)-3,3,4-trimethyl-2-oxocyclohexane-1-carbaldehyde (CID 90686947) is (4R)-3,3,4-trimethyl-2-oxocyclohexane-1-carbaldehyde.
What is the SMILES notation for (4R)-3,3,4-trimethyl-2-oxocyclohexane-1-carbaldehyde?
The canonical SMILES for (4R)-3,3,4-trimethyl-2-oxocyclohexane-1-carbaldehyde is C[C@@H]1CCC(C=O)C(=O)C1(C)C.
What is the InChIKey of (4R)-3,3,4-trimethyl-2-oxocyclohexane-1-carbaldehyde?
The InChIKey is RRCNIHKGWASEBH-GVHYBUMESA-N. The full InChI is InChI=1S/C10H16O2/c1-7-4-5-8(6-11)9(12)10(7,2)3/h6-8H,4-5H2,1-3H3/t7-,8?/m1/s1.
What are the key properties of (4R)-3,3,4-trimethyl-2-oxocyclohexane-1-carbaldehyde?
(4R)-3,3,4-trimethyl-2-oxocyclohexane-1-carbaldehyde has a molecular weight of 168.24 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3,3,4-trimethyl-2-oxocyclohexane-1-carbaldehyde is sourced from PubChem (CID 90686947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).