methyl (3S)-3-(4-methylphenyl)butanoate

C12H16O2 — CID 10511947

IUPACmethyl (3S)-3-(4-methylphenyl)butanoate
SMILESCOC(=O)C[C@H](C)c1ccc(C)cc1
InChIInChI=1S/C12H16O2/c1-9-4-6-11(7-5-9)10(2)8-12(13)14-3/h4-7,10H,8H2,1-3H3/t10-/m0/s1
InChIKeyOBWVAZIGRGXGIB-JTQLQIEISA-N
MW192.26 g/mol
LogP2.66
Rot. Bonds3

About methyl (3S)-3-(4-methylphenyl)butanoate

methyl (3S)-3-(4-methylphenyl)butanoate (PubChem CID 10511947) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is methyl (3S)-3-(4-methylphenyl)butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(4-methylphenyl)butanoate
PubChem CID10511947
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Namemethyl (3S)-3-(4-methylphenyl)butanoate
SMILESCOC(=O)C[C@H](C)c1ccc(C)cc1
InChIInChI=1S/C12H16O2/c1-9-4-6-11(7-5-9)10(2)8-12(13)14-3/h4-7,10H,8H2,1-3H3/t10-/m0/s1
InChIKeyOBWVAZIGRGXGIB-JTQLQIEISA-N
XLogP2.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

propan-2-yl (3R)-3-(4-methylphenyl)butanoate
CID 101090137
methyl (3R)-3-(4-chlorophenyl)butanoate
CID 11148562
methyl (3R)-3-hydroxy-3-(4-methylphenyl)propanoate
CID 15081579
methyl 3-(3,5-dimethylphenyl)butanoate
CID 171372815
methyl 3-amino-3-(4-methylphenyl)propanoate
CID 2769473
methyl 3-[1-(4-methylphenyl)ethylamino]butanoate
CID 54963886
N-methyl-3-(4-methylphenyl)butanamide
CID 82075625
methyl 3-[4-(4-methylphenyl)phenoxy]butanoate
CID 43536216
N,3-bis(4-methylphenyl)butanamide
CID 2750905
(3R)-N,3-bis(4-methylphenyl)butanamide
CID 7054484
2-methyl-6-(4-methylphenyl)hept-1-en-4-one
CID 10822616
methyl (3R)-3-anilino-3-(4-methylphenyl)propanoate
CID 101375266

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(4-methylphenyl)butanoate?
The IUPAC name of methyl (3S)-3-(4-methylphenyl)butanoate (CID 10511947) is methyl (3S)-3-(4-methylphenyl)butanoate.
What is the SMILES notation for methyl (3S)-3-(4-methylphenyl)butanoate?
The canonical SMILES for methyl (3S)-3-(4-methylphenyl)butanoate is COC(=O)C[C@H](C)c1ccc(C)cc1.
What is the InChIKey of methyl (3S)-3-(4-methylphenyl)butanoate?
The InChIKey is OBWVAZIGRGXGIB-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16O2/c1-9-4-6-11(7-5-9)10(2)8-12(13)14-3/h4-7,10H,8H2,1-3H3/t10-/m0/s1.
What are the key properties of methyl (3S)-3-(4-methylphenyl)butanoate?
methyl (3S)-3-(4-methylphenyl)butanoate has a molecular weight of 192.26 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(4-methylphenyl)butanoate is sourced from PubChem (CID 10511947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).