(2S,4R)-2-[(2S)-butan-2-yl]-1-deuterio-4-ethyl-3,5-dimethylheptan-1-one

C15H30O — CID 59531281

IUPAC(2S,4R)-2-[(2S)-butan-2-yl]-1-deuterio-4-ethyl-3,5-dimethylheptan-1-one
SMILES[2H]C(=O)[C@H](C(C)[C@H](CC)C(C)CC)[C@@H](C)CC
InChIInChI=1S/C15H30O/c1-7-11(4)14(9-3)13(6)15(10-16)12(5)8-2/h10-15H,7-9H2,1-6H3/t11?,12-,13?,14+,15-/m0/s1/i10D
InChIKeyXASKZWZILUENHX-HNNSNHNXSA-N
MW227.41 g/mol
LogP4.56
Rot. Bonds8

About (2S,4R)-2-[(2S)-butan-2-yl]-1-deuterio-4-ethyl-3,5-dimethylheptan-1-one

(2S,4R)-2-[(2S)-butan-2-yl]-1-deuterio-4-ethyl-3,5-dimethylheptan-1-one (PubChem CID 59531281) has the molecular formula C15H30O and a molecular weight of 227.41 g/mol. Its IUPAC name is (2S,4R)-2-[(2S)-butan-2-yl]-1-deuterio-4-ethyl-3,5-dimethylheptan-1-one.

Molecular Properties

Compound Name(2S,4R)-2-[(2S)-butan-2-yl]-1-deuterio-4-ethyl-3,5-dimethylheptan-1-one
PubChem CID59531281
Molecular FormulaC15H30O
Molecular Weight227.41 g/mol
Exact Mass227.24
IUPAC Name(2S,4R)-2-[(2S)-butan-2-yl]-1-deuterio-4-ethyl-3,5-dimethylheptan-1-one
SMILES[2H]C(=O)[C@H](C(C)[C@H](CC)C(C)CC)[C@@H](C)CC
InChIInChI=1S/C15H30O/c1-7-11(4)14(9-3)13(6)15(10-16)12(5)8-2/h10-15H,7-9H2,1-6H3/t11?,12-,13?,14+,15-/m0/s1/i10D
InChIKeyXASKZWZILUENHX-HNNSNHNXSA-N
XLogP4.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.41
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S,4R)-2-[(2S)-butan-2-yl]-1-deuterio-4-ethyl-3,5-dimethylheptan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(4S)-3-ethyl-2,4-dimethylhexane
CID 59911226
2-ethyl-3-methylpentane-1,1-diol
CID 151142103
4-ethenyl-3,5-dimethylheptane
CID 90755259
3-butan-2-yl-2-methyldecanal
CID 123267635
1-deuterio-2-methylpropan-1-one
CID 158084519
(3-methyl-1-oxopentan-2-yl)carbamic acid
CID 22368838
2-(aminomethyl)-3-ethyl-4-methylhexanoic acid
CID 87760258
3,4,5,6,7,8,9,10,11,12,13,14,15-tridecamethylheptadecane
CID 168768999
3-ethyl-N,4-dimethylhexan-2-amine
CID 163950897
3,5-diethyl-4,6,7-trimethylnonane
CID 123912873
(2R,3R)-2-hydroxy-3-methylpentanal
CID 89028923
N-[(2S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]formamide
CID 173155846

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[(2S)-butan-2-yl]-1-deuterio-4-ethyl-3,5-dimethylheptan-1-one?
The IUPAC name of (2S,4R)-2-[(2S)-butan-2-yl]-1-deuterio-4-ethyl-3,5-dimethylheptan-1-one (CID 59531281) is (2S,4R)-2-[(2S)-butan-2-yl]-1-deuterio-4-ethyl-3,5-dimethylheptan-1-one.
What is the SMILES notation for (2S,4R)-2-[(2S)-butan-2-yl]-1-deuterio-4-ethyl-3,5-dimethylheptan-1-one?
The canonical SMILES for (2S,4R)-2-[(2S)-butan-2-yl]-1-deuterio-4-ethyl-3,5-dimethylheptan-1-one is [2H]C(=O)[C@H](C(C)[C@H](CC)C(C)CC)[C@@H](C)CC.
What is the InChIKey of (2S,4R)-2-[(2S)-butan-2-yl]-1-deuterio-4-ethyl-3,5-dimethylheptan-1-one?
The InChIKey is XASKZWZILUENHX-HNNSNHNXSA-N. The full InChI is InChI=1S/C15H30O/c1-7-11(4)14(9-3)13(6)15(10-16)12(5)8-2/h10-15H,7-9H2,1-6H3/t11?,12-,13?,14+,15-/m0/s1/i10D.
What are the key properties of (2S,4R)-2-[(2S)-butan-2-yl]-1-deuterio-4-ethyl-3,5-dimethylheptan-1-one?
(2S,4R)-2-[(2S)-butan-2-yl]-1-deuterio-4-ethyl-3,5-dimethylheptan-1-one has a molecular weight of 227.41 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[(2S)-butan-2-yl]-1-deuterio-4-ethyl-3,5-dimethylheptan-1-one is sourced from PubChem (CID 59531281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).