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

C12H15O2- — CID 6954497

IUPAC(3R)-3-methyl-4-(3-methylphenyl)butanoate
SMILESCc1cccc(C[C@@H](C)CC(=O)[O-])c1
InChIInChI=1S/C12H16O2/c1-9-4-3-5-11(6-9)7-10(2)8-12(13)14/h3-6,10H,7-8H2,1-2H3,(H,13,14)/p-1/t10-/m1/s1
InChIKeyOOAHVAKPAKCMHB-SNVBAGLBSA-M
MW191.25 g/mol
LogP1.31
Rot. Bonds4

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

(3R)-3-methyl-4-(3-methylphenyl)butanoate (PubChem CID 6954497) has the molecular formula C12H15O2- and a molecular weight of 191.25 g/mol. Its IUPAC name is (3R)-3-methyl-4-(3-methylphenyl)butanoate.

Molecular Properties

Compound Name(3R)-3-methyl-4-(3-methylphenyl)butanoate
PubChem CID6954497
Molecular FormulaC12H15O2-
Molecular Weight191.25 g/mol
Exact Mass191.11
IUPAC Name(3R)-3-methyl-4-(3-methylphenyl)butanoate
SMILESCc1cccc(C[C@@H](C)CC(=O)[O-])c1
InChIInChI=1S/C12H16O2/c1-9-4-3-5-11(6-9)7-10(2)8-12(13)14/h3-6,10H,7-8H2,1-2H3,(H,13,14)/p-1/t10-/m1/s1
InChIKeyOOAHVAKPAKCMHB-SNVBAGLBSA-M
XLogP1.31
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

disodium;2-[(3-methylphenyl)methyl]butanedioate
CID 168862255
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3-methyl-4-(3-methylphenyl)butan-2-ol
CID 22157927
1-(4-fluoro-2-methylpentyl)-3-methylbenzene
CID 159383245
4-methyl-5-(3-methylphenyl)pent-1-en-1-ol
CID 174388605
(2S)-3-(3-methylphenyl)-2-sulfanylpropanoic acid
CID 959252
formamide;1-methyl-3-(2-methylpropyl)benzene
CID 170631476
2-[(3-methylphenyl)methyl]propane-1,3-diol
CID 79001620
3-methylbutanoate;toluene
CID 19842073
methyl 2-(aminomethyl)-3-(3-methylphenyl)propanoate;hydrochloride
CID 50988546
5-methyl-1-(3-methylphenyl)heptan-3-one
CID 105091725

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-4-(3-methylphenyl)butanoate?
The IUPAC name of (3R)-3-methyl-4-(3-methylphenyl)butanoate (CID 6954497) is (3R)-3-methyl-4-(3-methylphenyl)butanoate.
What is the SMILES notation for (3R)-3-methyl-4-(3-methylphenyl)butanoate?
The canonical SMILES for (3R)-3-methyl-4-(3-methylphenyl)butanoate is Cc1cccc(C[C@@H](C)CC(=O)[O-])c1.
What is the InChIKey of (3R)-3-methyl-4-(3-methylphenyl)butanoate?
The InChIKey is OOAHVAKPAKCMHB-SNVBAGLBSA-M. The full InChI is InChI=1S/C12H16O2/c1-9-4-3-5-11(6-9)7-10(2)8-12(13)14/h3-6,10H,7-8H2,1-2H3,(H,13,14)/p-1/t10-/m1/s1.
What are the key properties of (3R)-3-methyl-4-(3-methylphenyl)butanoate?
(3R)-3-methyl-4-(3-methylphenyl)butanoate has a molecular weight of 191.25 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-4-(3-methylphenyl)butanoate is sourced from PubChem (CID 6954497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).