2-(3-hydroxy-3-methylcyclobutyl)acetaldehyde

C7H12O2 — CID 171787083

IUPAC2-(3-hydroxy-3-methylcyclobutyl)acetaldehyde
SMILESCC1(O)CC(CC=O)C1
InChIInChI=1S/C7H12O2/c1-7(9)4-6(5-7)2-3-8/h3,6,9H,2,4-5H2,1H3
InChIKeyQGVSFFYMGNLLPR-UHFFFAOYSA-N
MW128.17 g/mol
LogP0.74
Rot. Bonds2

About 2-(3-hydroxy-3-methylcyclobutyl)acetaldehyde

2-(3-hydroxy-3-methylcyclobutyl)acetaldehyde (PubChem CID 171787083) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 2-(3-hydroxy-3-methylcyclobutyl)acetaldehyde.

Molecular Properties

Compound Name2-(3-hydroxy-3-methylcyclobutyl)acetaldehyde
PubChem CID171787083
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name2-(3-hydroxy-3-methylcyclobutyl)acetaldehyde
SMILESCC1(O)CC(CC=O)C1
InChIInChI=1S/C7H12O2/c1-7(9)4-6(5-7)2-3-8/h3,6,9H,2,4-5H2,1H3
InChIKeyQGVSFFYMGNLLPR-UHFFFAOYSA-N
XLogP0.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxy-3-methylcyclobutyl)-2-oxopropanal
CID 171085822
2-(3,3-dimethyl-5-oxocyclohexyl)acetaldehyde
CID 101399520
2-(4-methyl-4-phosphanylcyclohexyl)acetaldehyde
CID 143745622
3-hydroxy-3-methylcyclobutane-1-carboxylic acid
CID 161059263
(3R)-1,3,4,5-tetramethylcyclohexan-1-ol
CID 70226236
N-[4-(2-oxoethyl)cyclohexyl]acetamide
CID 59464618
2-[4-(ethylaminomethyl)cyclohexyl]acetaldehyde
CID 87141647
2-(3,3,4,4-tetramethylcyclopentyl)acetic acid
CID 135389559
2-(4,4-dimethyl-2-prop-1-en-2-ylcyclopentyl)acetaldehyde
CID 72819468
(3-hydroxy-3-methylcyclobutyl)methyl 2-methylprop-2-enoate
CID 156781576
CID 59138017
CID 59138017
2-[4-(tert-butylamino)cyclohexyl]acetaldehyde
CID 175732114

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-3-methylcyclobutyl)acetaldehyde?
The IUPAC name of 2-(3-hydroxy-3-methylcyclobutyl)acetaldehyde (CID 171787083) is 2-(3-hydroxy-3-methylcyclobutyl)acetaldehyde.
What is the SMILES notation for 2-(3-hydroxy-3-methylcyclobutyl)acetaldehyde?
The canonical SMILES for 2-(3-hydroxy-3-methylcyclobutyl)acetaldehyde is CC1(O)CC(CC=O)C1.
What is the InChIKey of 2-(3-hydroxy-3-methylcyclobutyl)acetaldehyde?
The InChIKey is QGVSFFYMGNLLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-7(9)4-6(5-7)2-3-8/h3,6,9H,2,4-5H2,1H3.
What are the key properties of 2-(3-hydroxy-3-methylcyclobutyl)acetaldehyde?
2-(3-hydroxy-3-methylcyclobutyl)acetaldehyde has a molecular weight of 128.17 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-3-methylcyclobutyl)acetaldehyde is sourced from PubChem (CID 171787083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).