5-methylhexan-2-one;4-phenylbutanamide

C17H27NO2 — CID 166139456

IUPAC5-methylhexan-2-one;4-phenylbutanamide
SMILESCC(=O)CCC(C)C.NC(=O)CCCc1ccccc1
InChIInChI=1S/C10H13NO.C7H14O/c11-10(12)8-4-7-9-5-2-1-3-6-9;1-6(2)4-5-7(3)8/h1-3,5-6H,4,7-8H2,(H2,11,12);6H,4-5H2,1-3H3
InChIKeyKDJXZSNKJAVJMD-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.51
Rot. Bonds7

About 5-methylhexan-2-one;4-phenylbutanamide

5-methylhexan-2-one;4-phenylbutanamide (PubChem CID 166139456) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 5-methylhexan-2-one;4-phenylbutanamide.

Molecular Properties

Compound Name5-methylhexan-2-one;4-phenylbutanamide
PubChem CID166139456
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name5-methylhexan-2-one;4-phenylbutanamide
SMILESCC(=O)CCC(C)C.NC(=O)CCCc1ccccc1
InChIInChI=1S/C10H13NO.C7H14O/c11-10(12)8-4-7-9-5-2-1-3-6-9;1-6(2)4-5-7(3)8/h1-3,5-6H,4,7-8H2,(H2,11,12);6H,4-5H2,1-3H3
InChIKeyKDJXZSNKJAVJMD-UHFFFAOYSA-N
XLogP3.51
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-phenylpentan-2-one
CID 16701
ethane;2-methylbutane;bis(5-methylhexan-2-one);2-methylpropylbenzene
CID 159839269
2-phenylethyl 4-methylpentanoate
CID 69256004
4-phenylbutan-1-amine;4-phenylbutan-2-one
CID 143577690
carbonic acid;3-phenylpropanamide
CID 174965682
3-methyl-6-phenylhexan-2-one
CID 59396975
[(2R)-5-phenylpentan-2-yl]urea
CID 70818024
ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate
CID 174922594
5-amino-6-phenylhexan-2-one
CID 90094782
3-methyl-5-phenylpentanamide
CID 66761020
carbanide;3-phenylpropanamide;yttrium
CID 160557542
methyl 4-methylpentanoate;methyl 3-phenylpropanoate
CID 174923229

Frequently Asked Questions

What is the IUPAC name of 5-methylhexan-2-one;4-phenylbutanamide?
The IUPAC name of 5-methylhexan-2-one;4-phenylbutanamide (CID 166139456) is 5-methylhexan-2-one;4-phenylbutanamide.
What is the SMILES notation for 5-methylhexan-2-one;4-phenylbutanamide?
The canonical SMILES for 5-methylhexan-2-one;4-phenylbutanamide is CC(=O)CCC(C)C.NC(=O)CCCc1ccccc1.
What is the InChIKey of 5-methylhexan-2-one;4-phenylbutanamide?
The InChIKey is KDJXZSNKJAVJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO.C7H14O/c11-10(12)8-4-7-9-5-2-1-3-6-9;1-6(2)4-5-7(3)8/h1-3,5-6H,4,7-8H2,(H2,11,12);6H,4-5H2,1-3H3.
What are the key properties of 5-methylhexan-2-one;4-phenylbutanamide?
5-methylhexan-2-one;4-phenylbutanamide has a molecular weight of 277.41 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhexan-2-one;4-phenylbutanamide is sourced from PubChem (CID 166139456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).