(4R)-4-benzyl-5-ethyl-2-methylheptan-3-one

C17H26O — CID 118445215

IUPAC(4R)-4-benzyl-5-ethyl-2-methylheptan-3-one
SMILESCCC(CC)[C@@H](Cc1ccccc1)C(=O)C(C)C
InChIInChI=1S/C17H26O/c1-5-15(6-2)16(17(18)13(3)4)12-14-10-8-7-9-11-14/h7-11,13,15-16H,5-6,12H2,1-4H3/t16-/m1/s1
InChIKeyYRSBTLSKWRQMRH-MRXNPFEDSA-N
MW246.39 g/mol
LogP4.51
Rot. Bonds7

About (4R)-4-benzyl-5-ethyl-2-methylheptan-3-one

(4R)-4-benzyl-5-ethyl-2-methylheptan-3-one (PubChem CID 118445215) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is (4R)-4-benzyl-5-ethyl-2-methylheptan-3-one.

Molecular Properties

Compound Name(4R)-4-benzyl-5-ethyl-2-methylheptan-3-one
PubChem CID118445215
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name(4R)-4-benzyl-5-ethyl-2-methylheptan-3-one
SMILESCCC(CC)[C@@H](Cc1ccccc1)C(=O)C(C)C
InChIInChI=1S/C17H26O/c1-5-15(6-2)16(17(18)13(3)4)12-14-10-8-7-9-11-14/h7-11,13,15-16H,5-6,12H2,1-4H3/t16-/m1/s1
InChIKeyYRSBTLSKWRQMRH-MRXNPFEDSA-N
XLogP4.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-benzyl-2-fluoropentanoic acid
CID 81357340
2-hydroxy-4-methyl-1-phenylpentan-3-one;2-methylpropanoic acid
CID 174968865
[(2S)-2-ethyl-3-methylbutyl]benzene
CID 59911229
2-benzyl-3-sulfanylpentanoic acid
CID 22648793
2-(diethylamino)-4-methyl-1-phenylpentan-3-one;ethane
CID 145053921
ethane;(2-ethyl-3-methylbutyl)benzene
CID 166139706
(2S,3S)-3-benzylpentan-2-amine
CID 93427085
N-[(2S)-1-phenylpropan-2-yl]propanamide
CID 102304952
N-(4-methyl-3-oxo-1-phenylpentan-2-yl)acetamide
CID 19002966
ethyl (2R,3R)-2-benzyl-3,4-dimethylpentanoate
CID 11459321
(2R)-2-benzyl-3-methylpentan-1-ol
CID 15214035
3-methyl-2-(1-phenylpropan-2-ylamino)butanamide
CID 106344213

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-5-ethyl-2-methylheptan-3-one?
The IUPAC name of (4R)-4-benzyl-5-ethyl-2-methylheptan-3-one (CID 118445215) is (4R)-4-benzyl-5-ethyl-2-methylheptan-3-one.
What is the SMILES notation for (4R)-4-benzyl-5-ethyl-2-methylheptan-3-one?
The canonical SMILES for (4R)-4-benzyl-5-ethyl-2-methylheptan-3-one is CCC(CC)[C@@H](Cc1ccccc1)C(=O)C(C)C.
What is the InChIKey of (4R)-4-benzyl-5-ethyl-2-methylheptan-3-one?
The InChIKey is YRSBTLSKWRQMRH-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H26O/c1-5-15(6-2)16(17(18)13(3)4)12-14-10-8-7-9-11-14/h7-11,13,15-16H,5-6,12H2,1-4H3/t16-/m1/s1.
What are the key properties of (4R)-4-benzyl-5-ethyl-2-methylheptan-3-one?
(4R)-4-benzyl-5-ethyl-2-methylheptan-3-one has a molecular weight of 246.39 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-5-ethyl-2-methylheptan-3-one is sourced from PubChem (CID 118445215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).