methyl 3-propylbenzoate

C11H14O2 — CID 12861009

IUPACmethyl 3-propylbenzoate
SMILESCCCc1cccc(C(=O)OC)c1
InChIInChI=1S/C11H14O2/c1-3-5-9-6-4-7-10(8-9)11(12)13-2/h4,6-8H,3,5H2,1-2H3
InChIKeyQIIZYRMLEIRAES-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.43
Rot. Bonds3

About methyl 3-propylbenzoate

methyl 3-propylbenzoate (PubChem CID 12861009) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is methyl 3-propylbenzoate.

Molecular Properties

Compound Namemethyl 3-propylbenzoate
PubChem CID12861009
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Namemethyl 3-propylbenzoate
SMILESCCCc1cccc(C(=O)OC)c1
InChIInChI=1S/C11H14O2/c1-3-5-9-6-4-7-10(8-9)11(12)13-2/h4,6-8H,3,5H2,1-2H3
InChIKeyQIIZYRMLEIRAES-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-(2-aminoethyl)benzoate
CID 10511548
methyl 3-[2-(methylamino)ethyl]benzoate
CID 59419935
methyl 3-(4-hydroxybutyl)benzoate
CID 25172820
methyl 3-[2-(2-propoxyethoxy)ethoxymethyl]benzoate
CID 157191874
methyl 3-[6-[3-(3-hydroxypropyl)phenyl]hexyl]benzoate
CID 10043723
methyl 3-[2-(2-methylbutan-2-yloxy)ethyl]benzoate
CID 58667281
methyl 3-(5-oxopentyl)benzoate
CID 13244315
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
(3-butylbenzoyl) 3-butylbenzoate
CID 139993178
trimethyl-[2-(3-propylbenzoyl)oxyethyl]azanium
CID 134383316
methyl 3-[[butyl(methyl)amino]methyl]benzoate
CID 78791084
CID 159558349
CID 159558349

Frequently Asked Questions

What is the IUPAC name of methyl 3-propylbenzoate?
The IUPAC name of methyl 3-propylbenzoate (CID 12861009) is methyl 3-propylbenzoate.
What is the SMILES notation for methyl 3-propylbenzoate?
The canonical SMILES for methyl 3-propylbenzoate is CCCc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-propylbenzoate?
The InChIKey is QIIZYRMLEIRAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-3-5-9-6-4-7-10(8-9)11(12)13-2/h4,6-8H,3,5H2,1-2H3.
What are the key properties of methyl 3-propylbenzoate?
methyl 3-propylbenzoate has a molecular weight of 178.23 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-propylbenzoate is sourced from PubChem (CID 12861009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).