2,6-dimethylheptan-4-one;3-methyl-1-phenylbutan-1-one

C20H32O2 — CID 174883238

IUPAC2,6-dimethylheptan-4-one;3-methyl-1-phenylbutan-1-one
SMILESCC(C)CC(=O)CC(C)C.CC(C)CC(=O)c1ccccc1
InChIInChI=1S/C11H14O.C9H18O/c1-9(2)8-11(12)10-6-4-3-5-7-10;1-7(2)5-9(10)6-8(3)4/h3-7,9H,8H2,1-2H3;7-8H,5-6H2,1-4H3
InChIKeyTZRCRHKIZMUWPT-UHFFFAOYSA-N
MW304.47 g/mol
LogP5.56
Rot. Bonds7

About 2,6-dimethylheptan-4-one;3-methyl-1-phenylbutan-1-one

2,6-dimethylheptan-4-one;3-methyl-1-phenylbutan-1-one (PubChem CID 174883238) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is 2,6-dimethylheptan-4-one;3-methyl-1-phenylbutan-1-one.

Molecular Properties

Compound Name2,6-dimethylheptan-4-one;3-methyl-1-phenylbutan-1-one
PubChem CID174883238
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name2,6-dimethylheptan-4-one;3-methyl-1-phenylbutan-1-one
SMILESCC(C)CC(=O)CC(C)C.CC(C)CC(=O)c1ccccc1
InChIInChI=1S/C11H14O.C9H18O/c1-9(2)8-11(12)10-6-4-3-5-7-10;1-7(2)5-9(10)6-8(3)4/h3-7,9H,8H2,1-2H3;7-8H,5-6H2,1-4H3
InChIKeyTZRCRHKIZMUWPT-UHFFFAOYSA-N
XLogP5.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-hydroxy-1-phenylbutan-1-one
CID 5324981
3,4-dimethyl-1-phenylpentan-1-one
CID 24976524
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
1-[bromo(triphenyl)-λ5-phosphanyl]-4-methylpentan-2-one
CID 15016567
4-chloro-3-hydroxy-1-phenylpentan-1-one
CID 15327489
(2S)-2-methyl-4-oxo-4-phenylbutanenitrile
CID 92981541
(3S,4R)-1,3,4-triphenylpentan-1-one
CID 101039537
3,3-bis(methylamino)-1-phenylpropan-1-one
CID 175140827
S-(3-oxo-3-phenylpropyl) 3-methylbutanethioate
CID 122700215
3-methyl-1-phenyl-4-trimethylsilylbutan-1-one
CID 101447394
N-(4-oxo-4-phenylbutan-2-yl)benzamide
CID 15430092
1-(3-iodophenyl)-3-methylbutan-1-one
CID 114962386

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylheptan-4-one;3-methyl-1-phenylbutan-1-one?
The IUPAC name of 2,6-dimethylheptan-4-one;3-methyl-1-phenylbutan-1-one (CID 174883238) is 2,6-dimethylheptan-4-one;3-methyl-1-phenylbutan-1-one.
What is the SMILES notation for 2,6-dimethylheptan-4-one;3-methyl-1-phenylbutan-1-one?
The canonical SMILES for 2,6-dimethylheptan-4-one;3-methyl-1-phenylbutan-1-one is CC(C)CC(=O)CC(C)C.CC(C)CC(=O)c1ccccc1.
What is the InChIKey of 2,6-dimethylheptan-4-one;3-methyl-1-phenylbutan-1-one?
The InChIKey is TZRCRHKIZMUWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O.C9H18O/c1-9(2)8-11(12)10-6-4-3-5-7-10;1-7(2)5-9(10)6-8(3)4/h3-7,9H,8H2,1-2H3;7-8H,5-6H2,1-4H3.
What are the key properties of 2,6-dimethylheptan-4-one;3-methyl-1-phenylbutan-1-one?
2,6-dimethylheptan-4-one;3-methyl-1-phenylbutan-1-one has a molecular weight of 304.47 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylheptan-4-one;3-methyl-1-phenylbutan-1-one is sourced from PubChem (CID 174883238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).