4-(3-methylphenyl)-2-oxohex-3-enal

C13H14O2 — CID 175131053

IUPAC4-(3-methylphenyl)-2-oxohex-3-enal
SMILESCCC(=CC(=O)C=O)c1cccc(C)c1
InChIInChI=1S/C13H14O2/c1-3-11(8-13(15)9-14)12-6-4-5-10(2)7-12/h4-9H,3H2,1-2H3
InChIKeyFKVKZBUHRGYLST-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.56
Rot. Bonds4

About 4-(3-methylphenyl)-2-oxohex-3-enal

4-(3-methylphenyl)-2-oxohex-3-enal (PubChem CID 175131053) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 4-(3-methylphenyl)-2-oxohex-3-enal.

Molecular Properties

Compound Name4-(3-methylphenyl)-2-oxohex-3-enal
PubChem CID175131053
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name4-(3-methylphenyl)-2-oxohex-3-enal
SMILESCCC(=CC(=O)C=O)c1cccc(C)c1
InChIInChI=1S/C13H14O2/c1-3-11(8-13(15)9-14)12-6-4-5-10(2)7-12/h4-9H,3H2,1-2H3
InChIKeyFKVKZBUHRGYLST-UHFFFAOYSA-N
XLogP2.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5,9-bis(3-methylphenyl)trideca-5,8-dien-7-one
CID 139998292
ethane;2-(3-methylphenyl)-2-oxoacetaldehyde
CID 90798157
bis(3-methylphenyl)methanone
CID 17848
gallium tris(3-methylbenzoate)
CID 22604030
CID 101297342
CID 101297342
3-hydroxy-2-(3-methylphenyl)prop-2-enal
CID 5011730
1-(3-methylphenyl)butan-1-one
CID 4304992
1,2-dimethyl-3-[(E)-2-(3-methylphenyl)but-1-enyl]pyrrole
CID 166737598
4-ethyl-1-methyl-2-[(E)-2-(3-methylphenyl)but-1-enyl]benzene
CID 145300557
oxaldehydic acid;1,3-xylene
CID 175563573
3-methylbenzoic acid
CID 7418
(3-methylbenzoyl)azanium
CID 153183849

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)-2-oxohex-3-enal?
The IUPAC name of 4-(3-methylphenyl)-2-oxohex-3-enal (CID 175131053) is 4-(3-methylphenyl)-2-oxohex-3-enal.
What is the SMILES notation for 4-(3-methylphenyl)-2-oxohex-3-enal?
The canonical SMILES for 4-(3-methylphenyl)-2-oxohex-3-enal is CCC(=CC(=O)C=O)c1cccc(C)c1.
What is the InChIKey of 4-(3-methylphenyl)-2-oxohex-3-enal?
The InChIKey is FKVKZBUHRGYLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-3-11(8-13(15)9-14)12-6-4-5-10(2)7-12/h4-9H,3H2,1-2H3.
What are the key properties of 4-(3-methylphenyl)-2-oxohex-3-enal?
4-(3-methylphenyl)-2-oxohex-3-enal has a molecular weight of 202.25 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-2-oxohex-3-enal is sourced from PubChem (CID 175131053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).