methyl 3-(3-methylphenyl)propanoate

C11H14O2 — CID 10397351

IUPACmethyl 3-(3-methylphenyl)propanoate
SMILESCOC(=O)CCc1cccc(C)c1
InChIInChI=1S/C11H14O2/c1-9-4-3-5-10(8-9)6-7-11(12)13-2/h3-5,8H,6-7H2,1-2H3
InChIKeyVIMGUUKWXMQXOC-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.10
Rot. Bonds3

About methyl 3-(3-methylphenyl)propanoate

methyl 3-(3-methylphenyl)propanoate (PubChem CID 10397351) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is methyl 3-(3-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-methylphenyl)propanoate
PubChem CID10397351
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Namemethyl 3-(3-methylphenyl)propanoate
SMILESCOC(=O)CCc1cccc(C)c1
InChIInChI=1S/C11H14O2/c1-9-4-3-5-10(8-9)6-7-11(12)13-2/h3-5,8H,6-7H2,1-2H3
InChIKeyVIMGUUKWXMQXOC-UHFFFAOYSA-N
XLogP2.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methylphenyl)propanoate?
The IUPAC name of methyl 3-(3-methylphenyl)propanoate (CID 10397351) is methyl 3-(3-methylphenyl)propanoate.
What is the SMILES notation for methyl 3-(3-methylphenyl)propanoate?
The canonical SMILES for methyl 3-(3-methylphenyl)propanoate is COC(=O)CCc1cccc(C)c1.
What is the InChIKey of methyl 3-(3-methylphenyl)propanoate?
The InChIKey is VIMGUUKWXMQXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-9-4-3-5-10(8-9)6-7-11(12)13-2/h3-5,8H,6-7H2,1-2H3.
What are the key properties of methyl 3-(3-methylphenyl)propanoate?
methyl 3-(3-methylphenyl)propanoate has a molecular weight of 178.23 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methylphenyl)propanoate is sourced from PubChem (CID 10397351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).