2-methyl-6-oxo-6-phenylhexanal

C13H16O2 — CID 57034938

IUPAC2-methyl-6-oxo-6-phenylhexanal
SMILESCC(C=O)CCCC(=O)c1ccccc1
InChIInChI=1S/C13H16O2/c1-11(10-14)6-5-9-13(15)12-7-3-2-4-8-12/h2-4,7-8,10-11H,5-6,9H2,1H3
InChIKeyLIPUFQQWFAGBRX-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.87
Rot. Bonds6

About 2-methyl-6-oxo-6-phenylhexanal

2-methyl-6-oxo-6-phenylhexanal (PubChem CID 57034938) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-methyl-6-oxo-6-phenylhexanal.

Molecular Properties

Compound Name2-methyl-6-oxo-6-phenylhexanal
PubChem CID57034938
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name2-methyl-6-oxo-6-phenylhexanal
SMILESCC(C=O)CCCC(=O)c1ccccc1
InChIInChI=1S/C13H16O2/c1-11(10-14)6-5-9-13(15)12-7-3-2-4-8-12/h2-4,7-8,10-11H,5-6,9H2,1H3
InChIKeyLIPUFQQWFAGBRX-UHFFFAOYSA-N
XLogP2.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-1-phenylheptan-1-one
CID 64505975
18-methyl-1-phenylnonadecan-1-one
CID 141198244
(2R)-2-methyl-5-(4-methylphenyl)-5-oxopentanal
CID 102367867
1,15-diphenylpentadecane-1,15-dione
CID 159981687
(2R)-2-amino-6-oxo-6-phenylhexanoic acid
CID 106702793
2-methyl-7-oxo-7-phenylheptanamide
CID 141075090
2-methyl-5-oxo-5-phenylpentanoic acid
CID 13462808
4-chloro-1-phenylpentan-1-one
CID 14472970
1-phenylheptane-1,6-dione
CID 11333176
ethane;1-phenylpentan-1-one
CID 143728184
1-phenyl-4-propan-2-ylsulfonylbutan-1-one
CID 64635424
1-phenyloctadecane-1,17-dione
CID 70545901

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-oxo-6-phenylhexanal?
The IUPAC name of 2-methyl-6-oxo-6-phenylhexanal (CID 57034938) is 2-methyl-6-oxo-6-phenylhexanal.
What is the SMILES notation for 2-methyl-6-oxo-6-phenylhexanal?
The canonical SMILES for 2-methyl-6-oxo-6-phenylhexanal is CC(C=O)CCCC(=O)c1ccccc1.
What is the InChIKey of 2-methyl-6-oxo-6-phenylhexanal?
The InChIKey is LIPUFQQWFAGBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-11(10-14)6-5-9-13(15)12-7-3-2-4-8-12/h2-4,7-8,10-11H,5-6,9H2,1H3.
What are the key properties of 2-methyl-6-oxo-6-phenylhexanal?
2-methyl-6-oxo-6-phenylhexanal has a molecular weight of 204.27 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-oxo-6-phenylhexanal is sourced from PubChem (CID 57034938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).