3-(3-oxobutyl)benzaldehyde

C11H12O2 — CID 11137650

IUPAC3-(3-oxobutyl)benzaldehyde
SMILESCC(=O)CCc1cccc(C=O)c1
InChIInChI=1S/C11H12O2/c1-9(13)5-6-10-3-2-4-11(7-10)8-12/h2-4,7-8H,5-6H2,1H3
InChIKeyDLKGVODSYOIIPO-UHFFFAOYSA-N
MW176.22 g/mol
LogP2.02
Rot. Bonds4

About 3-(3-oxobutyl)benzaldehyde

3-(3-oxobutyl)benzaldehyde (PubChem CID 11137650) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is 3-(3-oxobutyl)benzaldehyde.

Molecular Properties

Compound Name3-(3-oxobutyl)benzaldehyde
PubChem CID11137650
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name3-(3-oxobutyl)benzaldehyde
SMILESCC(=O)CCc1cccc(C=O)c1
InChIInChI=1S/C11H12O2/c1-9(13)5-6-10-3-2-4-11(7-10)8-12/h2-4,7-8H,5-6H2,1H3
InChIKeyDLKGVODSYOIIPO-UHFFFAOYSA-N
XLogP2.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-methylpropyl)phenyl]butan-2-one
CID 116545690
4-(3-propan-2-ylphenyl)butan-2-one
CID 129128469
2-amino-4-(3-formylphenyl)butanoic acid
CID 118608231
3-[3-(3-oxobut-1-enyl)phenyl]propanoic acid
CID 175573887
6-[3-(2,2-dibromoethenyl)phenyl]hexan-2-one
CID 122606761
3-(ethylaminomethyl)benzaldehyde
CID 90105279
3-(2-oxoethyl)benzaldehyde
CID 54321672
3-(4-methylpentyl)benzaldehyde
CID 139685907
methyl (2S)-2-amino-3-(3-formylphenyl)propanoate
CID 123194061
3-[2-(3,5-dipropylphenyl)ethyl]benzaldehyde;[3-[2-(3,5-dipropylphenyl)ethyl]phenyl]methanol
CID 157231949
3-(methylaminomethyl)benzaldehyde
CID 20724862
4-phenylbutan-2-one;prop-1-ene
CID 166128425

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxobutyl)benzaldehyde?
The IUPAC name of 3-(3-oxobutyl)benzaldehyde (CID 11137650) is 3-(3-oxobutyl)benzaldehyde.
What is the SMILES notation for 3-(3-oxobutyl)benzaldehyde?
The canonical SMILES for 3-(3-oxobutyl)benzaldehyde is CC(=O)CCc1cccc(C=O)c1.
What is the InChIKey of 3-(3-oxobutyl)benzaldehyde?
The InChIKey is DLKGVODSYOIIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-9(13)5-6-10-3-2-4-11(7-10)8-12/h2-4,7-8H,5-6H2,1H3.
What are the key properties of 3-(3-oxobutyl)benzaldehyde?
3-(3-oxobutyl)benzaldehyde has a molecular weight of 176.22 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxobutyl)benzaldehyde is sourced from PubChem (CID 11137650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).