4-methyl-3-phenylpent-2-enal

C12H14O — CID 86256900

IUPAC4-methyl-3-phenylpent-2-enal
SMILESCC(C)C(=CC=O)c1ccccc1
InChIInChI=1S/C12H14O/c1-10(2)12(8-9-13)11-6-4-3-5-7-11/h3-10H,1-2H3
InChIKeyHPXSPLCJZIDRPN-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.92
Rot. Bonds3

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

4-methyl-3-phenylpent-2-enal (PubChem CID 86256900) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 4-methyl-3-phenylpent-2-enal.

Molecular Properties

Compound Name4-methyl-3-phenylpent-2-enal
PubChem CID86256900
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name4-methyl-3-phenylpent-2-enal
SMILESCC(C)C(=CC=O)c1ccccc1
InChIInChI=1S/C12H14O/c1-10(2)12(8-9-13)11-6-4-3-5-7-11/h3-10H,1-2H3
InChIKeyHPXSPLCJZIDRPN-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

(3-methyl-1-nitrobut-1-en-2-yl)benzene
CID 67236691
methyl 4-methyl-3-phenylpent-2-enoate
CID 85106865
4-[(E)-3-methyl-2-phenylbut-1-enyl]aniline
CID 173482335
(E)-4-methyl-3-phenylpent-2-enenitrile
CID 13354635
(Z)-4-methyl-3-phenylpent-2-enenitrile
CID 23262622
[(E,2R)-5-methyl-4-phenylhex-3-en-2-yl] acetate
CID 11481678
(E,2S)-3,4-diphenylbut-3-en-2-ol
CID 177489258
2-methyl-3-phenylbut-3-enal
CID 22151894
(2S)-2-methyl-3-oxo-3-phenylpropanal
CID 93475619
N,N-dimethyl-2-[(E)-3-methyl-2-phenylbut-1-enyl]sulfinylaniline
CID 11066976
N-(3-methyl-1-oxo-1-phenylbutan-2-ylidene)formamide
CID 123258612
1,3-diphenyl-2-[(Z)-1-phenylprop-1-enyl]propane-1,3-dione
CID 102162472

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-phenylpent-2-enal?
The IUPAC name of 4-methyl-3-phenylpent-2-enal (CID 86256900) is 4-methyl-3-phenylpent-2-enal.
What is the SMILES notation for 4-methyl-3-phenylpent-2-enal?
The canonical SMILES for 4-methyl-3-phenylpent-2-enal is CC(C)C(=CC=O)c1ccccc1.
What is the InChIKey of 4-methyl-3-phenylpent-2-enal?
The InChIKey is HPXSPLCJZIDRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-10(2)12(8-9-13)11-6-4-3-5-7-11/h3-10H,1-2H3.
What are the key properties of 4-methyl-3-phenylpent-2-enal?
4-methyl-3-phenylpent-2-enal has a molecular weight of 174.24 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-phenylpent-2-enal is sourced from PubChem (CID 86256900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).