3-(3-hydroxy-3-methylcyclobutyl)-2-oxopropanal

C8H12O3 — CID 171085822

IUPAC3-(3-hydroxy-3-methylcyclobutyl)-2-oxopropanal
SMILESCC1(O)CC(CC(=O)C=O)C1
InChIInChI=1S/C8H12O3/c1-8(11)3-6(4-8)2-7(10)5-9/h5-6,11H,2-4H2,1H3
InChIKeyLZTVNSUYUXTBOM-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.31
Rot. Bonds3

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

3-(3-hydroxy-3-methylcyclobutyl)-2-oxopropanal (PubChem CID 171085822) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 3-(3-hydroxy-3-methylcyclobutyl)-2-oxopropanal.

Molecular Properties

Compound Name3-(3-hydroxy-3-methylcyclobutyl)-2-oxopropanal
PubChem CID171085822
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name3-(3-hydroxy-3-methylcyclobutyl)-2-oxopropanal
SMILESCC1(O)CC(CC(=O)C=O)C1
InChIInChI=1S/C8H12O3/c1-8(11)3-6(4-8)2-7(10)5-9/h5-6,11H,2-4H2,1H3
InChIKeyLZTVNSUYUXTBOM-UHFFFAOYSA-N
XLogP0.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-3-methylcyclobutyl)-2-oxopropanal?
The IUPAC name of 3-(3-hydroxy-3-methylcyclobutyl)-2-oxopropanal (CID 171085822) is 3-(3-hydroxy-3-methylcyclobutyl)-2-oxopropanal.
What is the SMILES notation for 3-(3-hydroxy-3-methylcyclobutyl)-2-oxopropanal?
The canonical SMILES for 3-(3-hydroxy-3-methylcyclobutyl)-2-oxopropanal is CC1(O)CC(CC(=O)C=O)C1.
What is the InChIKey of 3-(3-hydroxy-3-methylcyclobutyl)-2-oxopropanal?
The InChIKey is LZTVNSUYUXTBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-8(11)3-6(4-8)2-7(10)5-9/h5-6,11H,2-4H2,1H3.
What are the key properties of 3-(3-hydroxy-3-methylcyclobutyl)-2-oxopropanal?
3-(3-hydroxy-3-methylcyclobutyl)-2-oxopropanal has a molecular weight of 156.18 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-3-methylcyclobutyl)-2-oxopropanal is sourced from PubChem (CID 171085822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).