(E)-2-methyl-3-phenylbut-2-enal

C11H12O — CID 13359373

IUPAC(E)-2-methyl-3-phenylbut-2-enal
SMILESC/C(C=O)=C(/C)c1ccccc1
InChIInChI=1S/C11H12O/c1-9(8-12)10(2)11-6-4-3-5-7-11/h3-8H,1-2H3/b10-9+
InChIKeyXCBXOEWSJDHOOD-MDZDMXLPSA-N
MW160.22 g/mol
LogP2.68
Rot. Bonds2

About (E)-2-methyl-3-phenylbut-2-enal

(E)-2-methyl-3-phenylbut-2-enal (PubChem CID 13359373) has the molecular formula C11H12O and a molecular weight of 160.22 g/mol. Its IUPAC name is (E)-2-methyl-3-phenylbut-2-enal.

Molecular Properties

Compound Name(E)-2-methyl-3-phenylbut-2-enal
PubChem CID13359373
Molecular FormulaC11H12O
Molecular Weight160.22 g/mol
Exact Mass160.09
IUPAC Name(E)-2-methyl-3-phenylbut-2-enal
SMILESC/C(C=O)=C(/C)c1ccccc1
InChIInChI=1S/C11H12O/c1-9(8-12)10(2)11-6-4-3-5-7-11/h3-8H,1-2H3/b10-9+
InChIKeyXCBXOEWSJDHOOD-MDZDMXLPSA-N
XLogP2.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 52.68
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

[(E)-3-phenylbut-2-en-2-yl]diazene
CID 123278445
ethane;3-methylbut-2-en-2-ylbenzene
CID 91173123
5-phenylhexa-2,4-dienal
CID 71444454
2-phenylbut-2-enal;hydrate
CID 172778769
N-methylmethanamine;2-oxo-2-phenylacetaldehyde
CID 174528822
(2Z)-2-(1-phenylethylidene)heptadecanal
CID 142767247
(6E)-2,3,6,7-tetramethylocta-2,4,6-trienedial
CID 149307749
(2E,6E)-2,3,6,7-tetramethylocta-2,4,6-trienedial
CID 91266137
ethane;methane;2-oxo-2-phenylacetaldehyde;1-phenylethanone
CID 159850443
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
2-phenylpenta-2,4-dien-3-ylbenzene
CID 175534652
acetaldehyde;benzoic acid
CID 142179743

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-phenylbut-2-enal?
The IUPAC name of (E)-2-methyl-3-phenylbut-2-enal (CID 13359373) is (E)-2-methyl-3-phenylbut-2-enal.
What is the SMILES notation for (E)-2-methyl-3-phenylbut-2-enal?
The canonical SMILES for (E)-2-methyl-3-phenylbut-2-enal is C/C(C=O)=C(/C)c1ccccc1.
What is the InChIKey of (E)-2-methyl-3-phenylbut-2-enal?
The InChIKey is XCBXOEWSJDHOOD-MDZDMXLPSA-N. The full InChI is InChI=1S/C11H12O/c1-9(8-12)10(2)11-6-4-3-5-7-11/h3-8H,1-2H3/b10-9+.
What are the key properties of (E)-2-methyl-3-phenylbut-2-enal?
(E)-2-methyl-3-phenylbut-2-enal has a molecular weight of 160.22 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-phenylbut-2-enal is sourced from PubChem (CID 13359373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).