4-[(E)-3-oxopent-1-enyl]benzaldehyde

C12H12O2 — CID 127259618

IUPAC4-[(E)-3-oxopent-1-enyl]benzaldehyde
SMILESCCC(=O)/C=C/c1ccc(C=O)cc1
InChIInChI=1S/C12H12O2/c1-2-12(14)8-7-10-3-5-11(9-13)6-4-10/h3-9H,2H2,1H3/b8-7+
InChIKeyKMOJWVYENHTKQC-BQYQJAHWSA-N
MW188.23 g/mol
LogP2.49
Rot. Bonds4

About 4-[(E)-3-oxopent-1-enyl]benzaldehyde

4-[(E)-3-oxopent-1-enyl]benzaldehyde (PubChem CID 127259618) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 4-[(E)-3-oxopent-1-enyl]benzaldehyde.

Molecular Properties

Compound Name4-[(E)-3-oxopent-1-enyl]benzaldehyde
PubChem CID127259618
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name4-[(E)-3-oxopent-1-enyl]benzaldehyde
SMILESCCC(=O)/C=C/c1ccc(C=O)cc1
InChIInChI=1S/C12H12O2/c1-2-12(14)8-7-10-3-5-11(9-13)6-4-10/h3-9H,2H2,1H3/b8-7+
InChIKeyKMOJWVYENHTKQC-BQYQJAHWSA-N
XLogP2.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium;butan-2-one;4-hydroxybenzaldehyde;(E)-1-(4-hydroxyphenyl)pent-1-en-3-one;methane;hydroxide
CID 158369756
(E)-4,4-dimethyl-1-[4-[(E)-3-oxopent-1-enyl]phenyl]pent-1-en-3-one
CID 170603413
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
1-(3,4-dimethoxyphenyl)pent-1-en-3-one
CID 85437711
(E)-1-[4-(9H-fluoren-9-ylmethyl)phenyl]pent-1-en-3-one
CID 158013502
(E)-3-[4-(4-formyl-N-(4-formylphenyl)anilino)phenyl]prop-2-enoic acid
CID 132562716
tert-butyl 3-(4-formylphenyl)prop-2-enoate
CID 54147604
(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 11143033
4-[(1E,6E)-7-(4-oxidophenyl)-3,5-dioxohepta-1,6-dienyl]phenolate
CID 145222836
1-chloro-4-(4-methylphenyl)but-3-en-2-one
CID 77040033
(E)-5-(diethylamino)-1-(4-methylphenyl)pent-1-en-3-one;hydrobromide
CID 5386927
(4-formylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 71945324

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-oxopent-1-enyl]benzaldehyde?
The IUPAC name of 4-[(E)-3-oxopent-1-enyl]benzaldehyde (CID 127259618) is 4-[(E)-3-oxopent-1-enyl]benzaldehyde.
What is the SMILES notation for 4-[(E)-3-oxopent-1-enyl]benzaldehyde?
The canonical SMILES for 4-[(E)-3-oxopent-1-enyl]benzaldehyde is CCC(=O)/C=C/c1ccc(C=O)cc1.
What is the InChIKey of 4-[(E)-3-oxopent-1-enyl]benzaldehyde?
The InChIKey is KMOJWVYENHTKQC-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H12O2/c1-2-12(14)8-7-10-3-5-11(9-13)6-4-10/h3-9H,2H2,1H3/b8-7+.
What are the key properties of 4-[(E)-3-oxopent-1-enyl]benzaldehyde?
4-[(E)-3-oxopent-1-enyl]benzaldehyde has a molecular weight of 188.23 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-oxopent-1-enyl]benzaldehyde is sourced from PubChem (CID 127259618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).