3-methyl-5-[(E)-2-methyl-3-oxoprop-1-enyl]benzaldehyde

C12H12O2 — CID 102386306

IUPAC3-methyl-5-[(E)-2-methyl-3-oxoprop-1-enyl]benzaldehyde
SMILESC/C(C=O)=C\c1cc(C)cc(C=O)c1
InChIInChI=1S/C12H12O2/c1-9-3-11(5-10(2)7-13)6-12(4-9)8-14/h3-8H,1-2H3/b10-5+
InChIKeyDTCAIEDMXJTBPU-BJMVGYQFSA-N
MW188.23 g/mol
LogP2.41
Rot. Bonds3

About 3-methyl-5-[(E)-2-methyl-3-oxoprop-1-enyl]benzaldehyde

3-methyl-5-[(E)-2-methyl-3-oxoprop-1-enyl]benzaldehyde (PubChem CID 102386306) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 3-methyl-5-[(E)-2-methyl-3-oxoprop-1-enyl]benzaldehyde.

Molecular Properties

Compound Name3-methyl-5-[(E)-2-methyl-3-oxoprop-1-enyl]benzaldehyde
PubChem CID102386306
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name3-methyl-5-[(E)-2-methyl-3-oxoprop-1-enyl]benzaldehyde
SMILESC/C(C=O)=C\c1cc(C)cc(C=O)c1
InChIInChI=1S/C12H12O2/c1-9-3-11(5-10(2)7-13)6-12(4-9)8-14/h3-8H,1-2H3/b10-5+
InChIKeyDTCAIEDMXJTBPU-BJMVGYQFSA-N
XLogP2.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.41
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

Benzaldehyde
CID 240
Acetophenone
CID 7410
Phthalaldehyde
CID 4807
4-Methylbenzaldehyde
CID 7725
alpha-Hexylcinnamaldehyde
CID 1550884
1-Phenyl-1-propanone
CID 7148
1-Phenyl-1,2-propanedione
CID 11363
2-Methylbenzaldehyde
CID 10722
2-Benzylideneheptanal
CID 1712058
4-Ethylbenzaldehyde
CID 20861
Cuminaldehyde
CID 326
2,4,6-Trimethylbenzaldehyde
CID 10254

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(E)-2-methyl-3-oxoprop-1-enyl]benzaldehyde?
The IUPAC name of 3-methyl-5-[(E)-2-methyl-3-oxoprop-1-enyl]benzaldehyde (CID 102386306) is 3-methyl-5-[(E)-2-methyl-3-oxoprop-1-enyl]benzaldehyde.
What is the SMILES notation for 3-methyl-5-[(E)-2-methyl-3-oxoprop-1-enyl]benzaldehyde?
The canonical SMILES for 3-methyl-5-[(E)-2-methyl-3-oxoprop-1-enyl]benzaldehyde is C/C(C=O)=C\c1cc(C)cc(C=O)c1.
What is the InChIKey of 3-methyl-5-[(E)-2-methyl-3-oxoprop-1-enyl]benzaldehyde?
The InChIKey is DTCAIEDMXJTBPU-BJMVGYQFSA-N. The full InChI is InChI=1S/C12H12O2/c1-9-3-11(5-10(2)7-13)6-12(4-9)8-14/h3-8H,1-2H3/b10-5+.
What are the key properties of 3-methyl-5-[(E)-2-methyl-3-oxoprop-1-enyl]benzaldehyde?
3-methyl-5-[(E)-2-methyl-3-oxoprop-1-enyl]benzaldehyde has a molecular weight of 188.23 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(E)-2-methyl-3-oxoprop-1-enyl]benzaldehyde is sourced from PubChem (CID 102386306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).