4-methyl-2-phenylpent-3-enal

C12H14O — CID 19361032

IUPAC4-methyl-2-phenylpent-3-enal
SMILESCC(C)=CC(C=O)c1ccccc1
InChIInChI=1S/C12H14O/c1-10(2)8-12(9-13)11-6-4-3-5-7-11/h3-9,12H,1-2H3
InChIKeyQGXNUTULSWVGRS-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.94
Rot. Bonds3

About 4-methyl-2-phenylpent-3-enal

4-methyl-2-phenylpent-3-enal (PubChem CID 19361032) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 4-methyl-2-phenylpent-3-enal.

Molecular Properties

Compound Name4-methyl-2-phenylpent-3-enal
PubChem CID19361032
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name4-methyl-2-phenylpent-3-enal
SMILESCC(C)=CC(C=O)c1ccccc1
InChIInChI=1S/C12H14O/c1-10(2)8-12(9-13)11-6-4-3-5-7-11/h3-9,12H,1-2H3
InChIKeyQGXNUTULSWVGRS-UHFFFAOYSA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,3-dimethyl-1-phenylbut-2-en-1-amine
CID 79190066
4-methyl-2-phenylpent-3-enoic acid
CID 10559580
5-methyl-3-phenylhex-4-en-2-one
CID 10559533
2-phenyl-3-sulfinylpropanal
CID 174522327
(2-methyl-3-oxo-1-phenylpropyl) acetate
CID 122223707
acetic acid;cumene
CID 172767405
(2S)-2-hydroxy-2-phenylacetaldehyde
CID 12536674
methanol;2-phenyl-2-sulfanylacetaldehyde
CID 177056526
5-methyl-3-phenylhex-4-en-1-ol
CID 10932246
2-methyl-3-phenylbutanal
CID 3024886
(1,1,1-trichloro-4-methylpent-3-en-2-yl) 3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate
CID 101131870
1-methoxy-N,4-dimethyl-1-phenylpent-3-en-2-amine
CID 116772693

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-phenylpent-3-enal?
The IUPAC name of 4-methyl-2-phenylpent-3-enal (CID 19361032) is 4-methyl-2-phenylpent-3-enal.
What is the SMILES notation for 4-methyl-2-phenylpent-3-enal?
The canonical SMILES for 4-methyl-2-phenylpent-3-enal is CC(C)=CC(C=O)c1ccccc1.
What is the InChIKey of 4-methyl-2-phenylpent-3-enal?
The InChIKey is QGXNUTULSWVGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-10(2)8-12(9-13)11-6-4-3-5-7-11/h3-9,12H,1-2H3.
What are the key properties of 4-methyl-2-phenylpent-3-enal?
4-methyl-2-phenylpent-3-enal has a molecular weight of 174.24 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-phenylpent-3-enal is sourced from PubChem (CID 19361032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).