(4S)-4-phenylmethoxypentan-2-one

C12H16O2 — CID 13214355

IUPAC(4S)-4-phenylmethoxypentan-2-one
SMILESCC(=O)C[C@H](C)OCc1ccccc1
InChIInChI=1S/C12H16O2/c1-10(13)8-11(2)14-9-12-6-4-3-5-7-12/h3-7,11H,8-9H2,1-2H3/t11-/m0/s1
InChIKeyDAAXEYYCKRFXRA-NSHDSACASA-N
MW192.26 g/mol
LogP2.57
Rot. Bonds5

About (4S)-4-phenylmethoxypentan-2-one

(4S)-4-phenylmethoxypentan-2-one (PubChem CID 13214355) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (4S)-4-phenylmethoxypentan-2-one.

Molecular Properties

Compound Name(4S)-4-phenylmethoxypentan-2-one
PubChem CID13214355
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(4S)-4-phenylmethoxypentan-2-one
SMILESCC(=O)C[C@H](C)OCc1ccccc1
InChIInChI=1S/C12H16O2/c1-10(13)8-11(2)14-9-12-6-4-3-5-7-12/h3-7,11H,8-9H2,1-2H3/t11-/m0/s1
InChIKeyDAAXEYYCKRFXRA-NSHDSACASA-N
XLogP2.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-phenylmethoxybutanoyl chloride
CID 13496815
4-hydroxy-4-phenylmethoxybutan-2-one
CID 130149628
(4S)-5-methyl-4-phenylmethoxyheptan-2-one
CID 146230223
(4S)-1-bromo-4-phenylmethoxypentan-2-one
CID 86658652
4-[(3-bromophenyl)methoxy]pentan-2-one
CID 82826907
(4S,5R)-4-hydroxy-6-methyl-5-phenylmethoxyheptan-2-one
CID 102255359
5,5,5-trichloro-4-phenylmethoxypentan-2-one
CID 23726238
(4S,5R)-4-hydroxy-6-phenyl-5-phenylmethoxyhexan-2-one
CID 102255355
[(1S)-1-phenylmethoxyethyl] acetate
CID 10965388
(3S)-2,3-dimethyl-5-phenylmethoxyhexanoic acid
CID 175615592
methanol;3-phenylmethoxybutanal
CID 170758415
(3S)-3-phenylmethoxypentanoic acid
CID 57355663

Frequently Asked Questions

What is the IUPAC name of (4S)-4-phenylmethoxypentan-2-one?
The IUPAC name of (4S)-4-phenylmethoxypentan-2-one (CID 13214355) is (4S)-4-phenylmethoxypentan-2-one.
What is the SMILES notation for (4S)-4-phenylmethoxypentan-2-one?
The canonical SMILES for (4S)-4-phenylmethoxypentan-2-one is CC(=O)C[C@H](C)OCc1ccccc1.
What is the InChIKey of (4S)-4-phenylmethoxypentan-2-one?
The InChIKey is DAAXEYYCKRFXRA-NSHDSACASA-N. The full InChI is InChI=1S/C12H16O2/c1-10(13)8-11(2)14-9-12-6-4-3-5-7-12/h3-7,11H,8-9H2,1-2H3/t11-/m0/s1.
What are the key properties of (4S)-4-phenylmethoxypentan-2-one?
(4S)-4-phenylmethoxypentan-2-one has a molecular weight of 192.26 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-phenylmethoxypentan-2-one is sourced from PubChem (CID 13214355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).