4-(3,5-dimethylphenyl)-4-oxobutanal

C12H14O2 — CID 175457717

IUPAC4-(3,5-dimethylphenyl)-4-oxobutanal
SMILESCc1cc(C)cc(C(=O)CCC=O)c1
InChIInChI=1S/C12H14O2/c1-9-6-10(2)8-11(7-9)12(14)4-3-5-13/h5-8H,3-4H2,1-2H3
InChIKeyKMJJUSVPLAHOPW-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.47
Rot. Bonds4

About 4-(3,5-dimethylphenyl)-4-oxobutanal

4-(3,5-dimethylphenyl)-4-oxobutanal (PubChem CID 175457717) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 4-(3,5-dimethylphenyl)-4-oxobutanal.

Molecular Properties

Compound Name4-(3,5-dimethylphenyl)-4-oxobutanal
PubChem CID175457717
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name4-(3,5-dimethylphenyl)-4-oxobutanal
SMILESCc1cc(C)cc(C(=O)CCC=O)c1
InChIInChI=1S/C12H14O2/c1-9-6-10(2)8-11(7-9)12(14)4-3-5-13/h5-8H,3-4H2,1-2H3
InChIKeyKMJJUSVPLAHOPW-UHFFFAOYSA-N
XLogP2.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenyl)-4-oxobutanal?
The IUPAC name of 4-(3,5-dimethylphenyl)-4-oxobutanal (CID 175457717) is 4-(3,5-dimethylphenyl)-4-oxobutanal.
What is the SMILES notation for 4-(3,5-dimethylphenyl)-4-oxobutanal?
The canonical SMILES for 4-(3,5-dimethylphenyl)-4-oxobutanal is Cc1cc(C)cc(C(=O)CCC=O)c1.
What is the InChIKey of 4-(3,5-dimethylphenyl)-4-oxobutanal?
The InChIKey is KMJJUSVPLAHOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-9-6-10(2)8-11(7-9)12(14)4-3-5-13/h5-8H,3-4H2,1-2H3.
What are the key properties of 4-(3,5-dimethylphenyl)-4-oxobutanal?
4-(3,5-dimethylphenyl)-4-oxobutanal has a molecular weight of 190.24 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenyl)-4-oxobutanal is sourced from PubChem (CID 175457717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).