2-methyl-3-phenylbutanal

C11H14O — CID 3024886

IUPAC2-methyl-3-phenylbutanal
SMILESCC(C=O)C(C)c1ccccc1
InChIInChI=1S/C11H14O/c1-9(8-12)10(2)11-6-4-3-5-7-11/h3-10H,1-2H3
InChIKeySMEMYAIGCRAVQX-UHFFFAOYSA-N
MW162.23 g/mol
LogP2.63
Rot. Bonds3

About 2-methyl-3-phenylbutanal

2-methyl-3-phenylbutanal (PubChem CID 3024886) has the molecular formula C11H14O and a molecular weight of 162.23 g/mol. Its IUPAC name is 2-methyl-3-phenylbutanal.

Molecular Properties

Compound Name2-methyl-3-phenylbutanal
PubChem CID3024886
Molecular FormulaC11H14O
Molecular Weight162.23 g/mol
Exact Mass162.10
IUPAC Name2-methyl-3-phenylbutanal
SMILESCC(C=O)C(C)c1ccccc1
InChIInChI=1S/C11H14O/c1-9(8-12)10(2)11-6-4-3-5-7-11/h3-10H,1-2H3
InChIKeySMEMYAIGCRAVQX-UHFFFAOYSA-N
XLogP2.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2-fluoro-3-phenylbutanal
CID 134987463
ethane;[(2S)-3-phenylbutan-2-yl]benzene
CID 143602107
4,4-dichloro-2-methyl-3-phenylbutanal
CID 11128135
(2R,3R)-2-methyl-3-phenylpentanedial
CID 24741048
3,4-diphenylpentanal
CID 102432987
acetic acid;2-phenylpropane-1,1-diol
CID 57375719
1,1-diphenylpropan-2-ylbenzene
CID 3664636
methane;[(2S)-3-methylbutan-2-yl]benzene;[(2R)-3-methylbutan-2-yl]benzene
CID 162029093
3-(3,4-dichlorophenyl)-2-methylbutanal
CID 123198585
2-methyl-3,4-diphenylbutanal
CID 155047824
2-(1-phenylethyl)heptanal
CID 101475787
3-fluorobutan-2-ylbenzene
CID 159211068

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenylbutanal?
The IUPAC name of 2-methyl-3-phenylbutanal (CID 3024886) is 2-methyl-3-phenylbutanal.
What is the SMILES notation for 2-methyl-3-phenylbutanal?
The canonical SMILES for 2-methyl-3-phenylbutanal is CC(C=O)C(C)c1ccccc1.
What is the InChIKey of 2-methyl-3-phenylbutanal?
The InChIKey is SMEMYAIGCRAVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O/c1-9(8-12)10(2)11-6-4-3-5-7-11/h3-10H,1-2H3.
What are the key properties of 2-methyl-3-phenylbutanal?
2-methyl-3-phenylbutanal has a molecular weight of 162.23 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenylbutanal is sourced from PubChem (CID 3024886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).