2-[3-(3-hydroxy-2-oxopropyl)-2,2-dimethylcyclobutyl]acetaldehyde

C11H18O3 — CID 102121149

IUPAC2-[3-(3-hydroxy-2-oxopropyl)-2,2-dimethylcyclobutyl]acetaldehyde
SMILESCC1(C)C(CC=O)CC1CC(=O)CO
InChIInChI=1S/C11H18O3/c1-11(2)8(3-4-12)5-9(11)6-10(14)7-13/h4,8-9,13H,3,5-7H2,1-2H3
InChIKeyIRUPCCUUBQTUPM-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.19
Rot. Bonds5

About 2-[3-(3-hydroxy-2-oxopropyl)-2,2-dimethylcyclobutyl]acetaldehyde

2-[3-(3-hydroxy-2-oxopropyl)-2,2-dimethylcyclobutyl]acetaldehyde (PubChem CID 102121149) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 2-[3-(3-hydroxy-2-oxopropyl)-2,2-dimethylcyclobutyl]acetaldehyde.

Molecular Properties

Compound Name2-[3-(3-hydroxy-2-oxopropyl)-2,2-dimethylcyclobutyl]acetaldehyde
PubChem CID102121149
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name2-[3-(3-hydroxy-2-oxopropyl)-2,2-dimethylcyclobutyl]acetaldehyde
SMILESCC1(C)C(CC=O)CC1CC(=O)CO
InChIInChI=1S/C11H18O3/c1-11(2)8(3-4-12)5-9(11)6-10(14)7-13/h4,8-9,13H,3,5-7H2,1-2H3
InChIKeyIRUPCCUUBQTUPM-UHFFFAOYSA-N
XLogP1.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-(3-hydroxy-2-oxopropyl)-2,2-dimethylcyclobutyl]acetaldehyde 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

2-[(1R,3R)-3-acetyl-2,2-dimethylcyclobutyl]acetaldehyde
CID 12600914
1-[(1S,3R)-2,2-dimethyl-3-(2-oxoheptyl)cyclobutyl]-5,5-dimethylhexan-2-one
CID 139254519
[2,2-dimethyl-3-(2-oxoethyl)cyclopentyl]methanesulfonic acid
CID 87431506
2-(2,2,3-trimethylcyclopentyl)acetaldehyde
CID 22414255
2-[(1R,3S)-3-ethyl-2,2-dimethylcyclobutyl]-N-hydroxyacetamide
CID 40517906
2-[(1S,3S)-3-ethyl-2,2-dimethylcyclobutyl]-N-hydroxyacetamide
CID 40517907
2-[(1S,3S)-3-formyl-2,2-dimethylcyclobutyl]acetic acid
CID 100961637
2-[(1R,3R)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]ethanol
CID 10725629
cis-(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid
CID 45084905
2-[2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetaldehyde
CID 10888310
2-[3-(4-hydroxy-4-methylpentyl)-2,2-dimethylcyclohexyl]acetaldehyde
CID 20577982
2-[(1R,2S,3R,5S)-3-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetaldehyde
CID 89350582

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-hydroxy-2-oxopropyl)-2,2-dimethylcyclobutyl]acetaldehyde?
The IUPAC name of 2-[3-(3-hydroxy-2-oxopropyl)-2,2-dimethylcyclobutyl]acetaldehyde (CID 102121149) is 2-[3-(3-hydroxy-2-oxopropyl)-2,2-dimethylcyclobutyl]acetaldehyde.
What is the SMILES notation for 2-[3-(3-hydroxy-2-oxopropyl)-2,2-dimethylcyclobutyl]acetaldehyde?
The canonical SMILES for 2-[3-(3-hydroxy-2-oxopropyl)-2,2-dimethylcyclobutyl]acetaldehyde is CC1(C)C(CC=O)CC1CC(=O)CO.
What is the InChIKey of 2-[3-(3-hydroxy-2-oxopropyl)-2,2-dimethylcyclobutyl]acetaldehyde?
The InChIKey is IRUPCCUUBQTUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-11(2)8(3-4-12)5-9(11)6-10(14)7-13/h4,8-9,13H,3,5-7H2,1-2H3.
What are the key properties of 2-[3-(3-hydroxy-2-oxopropyl)-2,2-dimethylcyclobutyl]acetaldehyde?
2-[3-(3-hydroxy-2-oxopropyl)-2,2-dimethylcyclobutyl]acetaldehyde has a molecular weight of 198.26 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-hydroxy-2-oxopropyl)-2,2-dimethylcyclobutyl]acetaldehyde is sourced from PubChem (CID 102121149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).