(2S,3S)-3-methyl-2-phenyloctan-4-one

C15H22O — CID 100930567

IUPAC(2S,3S)-3-methyl-2-phenyloctan-4-one
SMILESCCCCC(=O)[C@@H](C)[C@H](C)c1ccccc1
InChIInChI=1S/C15H22O/c1-4-5-11-15(16)13(3)12(2)14-9-7-6-8-10-14/h6-10,12-13H,4-5,11H2,1-3H3/t12-,13-/m0/s1
InChIKeyBCOJLCIPJMABRB-STQMWFEESA-N
MW218.34 g/mol
LogP4.19
Rot. Bonds6

About (2S,3S)-3-methyl-2-phenyloctan-4-one

(2S,3S)-3-methyl-2-phenyloctan-4-one (PubChem CID 100930567) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-phenyloctan-4-one.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-phenyloctan-4-one
PubChem CID100930567
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(2S,3S)-3-methyl-2-phenyloctan-4-one
SMILESCCCCC(=O)[C@@H](C)[C@H](C)c1ccccc1
InChIInChI=1S/C15H22O/c1-4-5-11-15(16)13(3)12(2)14-9-7-6-8-10-14/h6-10,12-13H,4-5,11H2,1-3H3/t12-,13-/m0/s1
InChIKeyBCOJLCIPJMABRB-STQMWFEESA-N
XLogP4.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-methyl-4-oxo-6-phenylheptanoic acid
CID 91535894
(1S,2S)-1-hydroxy-2-methyl-1-phenylnonan-3-one
CID 102384202
1-chloro-1-phenyldecan-2-one
CID 81235866
1-chloro-1-phenylnonan-2-one
CID 81236884
2-methyl-3-phenylbutanoic acid
CID 29759
tert-butyl N-(2-methyl-3-oxo-1-phenylheptyl)carbamate
CID 10286488
1-amino-1-phenylheptan-2-one
CID 116551276
2-methyl-4-phenyldecan-5-one
CID 175352694
(3R,4R)-3-methyl-4-phenylpentan-2-one
CID 13413213
(3S,4S)-3-methyl-4-phenylpentan-2-one
CID 13413211
3-phenyltetradecan-4-one
CID 114968845
1,1-diphenylheptane-2,3-dione
CID 91366736

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-phenyloctan-4-one?
The IUPAC name of (2S,3S)-3-methyl-2-phenyloctan-4-one (CID 100930567) is (2S,3S)-3-methyl-2-phenyloctan-4-one.
What is the SMILES notation for (2S,3S)-3-methyl-2-phenyloctan-4-one?
The canonical SMILES for (2S,3S)-3-methyl-2-phenyloctan-4-one is CCCCC(=O)[C@@H](C)[C@H](C)c1ccccc1.
What is the InChIKey of (2S,3S)-3-methyl-2-phenyloctan-4-one?
The InChIKey is BCOJLCIPJMABRB-STQMWFEESA-N. The full InChI is InChI=1S/C15H22O/c1-4-5-11-15(16)13(3)12(2)14-9-7-6-8-10-14/h6-10,12-13H,4-5,11H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-phenyloctan-4-one?
(2S,3S)-3-methyl-2-phenyloctan-4-one has a molecular weight of 218.34 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-phenyloctan-4-one is sourced from PubChem (CID 100930567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).