(4S)-5-methyl-4-phenylmethoxyheptan-2-one

C15H22O2 — CID 146230223

IUPAC(4S)-5-methyl-4-phenylmethoxyheptan-2-one
SMILESCCC(C)[C@H](CC(C)=O)OCc1ccccc1
InChIInChI=1S/C15H22O2/c1-4-12(2)15(10-13(3)16)17-11-14-8-6-5-7-9-14/h5-9,12,15H,4,10-11H2,1-3H3/t12?,15-/m0/s1
InChIKeyMOBAVCDQEBRUKF-CVRLYYSRSA-N
MW234.34 g/mol
LogP3.60
Rot. Bonds7

About (4S)-5-methyl-4-phenylmethoxyheptan-2-one

(4S)-5-methyl-4-phenylmethoxyheptan-2-one (PubChem CID 146230223) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (4S)-5-methyl-4-phenylmethoxyheptan-2-one.

Molecular Properties

Compound Name(4S)-5-methyl-4-phenylmethoxyheptan-2-one
PubChem CID146230223
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(4S)-5-methyl-4-phenylmethoxyheptan-2-one
SMILESCCC(C)[C@H](CC(C)=O)OCc1ccccc1
InChIInChI=1S/C15H22O2/c1-4-12(2)15(10-13(3)16)17-11-14-8-6-5-7-9-14/h5-9,12,15H,4,10-11H2,1-3H3/t12?,15-/m0/s1
InChIKeyMOBAVCDQEBRUKF-CVRLYYSRSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-phenylmethoxypentan-1-ol
CID 123785184
(4S)-4-phenylmethoxypentan-2-one
CID 13214355
(4S,5R)-4-hydroxy-6-phenyl-5-phenylmethoxyhexan-2-one
CID 102255355
4-hydroxy-4-phenylmethoxybutan-2-one
CID 130149628
(3R,4S)-4-methyl-3-phenylmethoxyoctanoic acid
CID 69261868
3-hydroxy-4-phenylmethoxyhexanoic acid
CID 70028361
benzyl 3,4-dimethylhexanoate
CID 123356915
(4S,5R)-4-hydroxy-6-methyl-5-phenylmethoxyheptan-2-one
CID 102255359
5,5,5-trichloro-4-phenylmethoxypentan-2-one
CID 23726238
7-methyl-6-phenylmethoxynonan-1-ol
CID 174832736
(3S)-3-phenylmethoxypentanoic acid
CID 57355663
6-phenylmethoxyoctan-3-one
CID 163975632

Frequently Asked Questions

What is the IUPAC name of (4S)-5-methyl-4-phenylmethoxyheptan-2-one?
The IUPAC name of (4S)-5-methyl-4-phenylmethoxyheptan-2-one (CID 146230223) is (4S)-5-methyl-4-phenylmethoxyheptan-2-one.
What is the SMILES notation for (4S)-5-methyl-4-phenylmethoxyheptan-2-one?
The canonical SMILES for (4S)-5-methyl-4-phenylmethoxyheptan-2-one is CCC(C)[C@H](CC(C)=O)OCc1ccccc1.
What is the InChIKey of (4S)-5-methyl-4-phenylmethoxyheptan-2-one?
The InChIKey is MOBAVCDQEBRUKF-CVRLYYSRSA-N. The full InChI is InChI=1S/C15H22O2/c1-4-12(2)15(10-13(3)16)17-11-14-8-6-5-7-9-14/h5-9,12,15H,4,10-11H2,1-3H3/t12?,15-/m0/s1.
What are the key properties of (4S)-5-methyl-4-phenylmethoxyheptan-2-one?
(4S)-5-methyl-4-phenylmethoxyheptan-2-one has a molecular weight of 234.34 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-methyl-4-phenylmethoxyheptan-2-one is sourced from PubChem (CID 146230223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).