propyl 2-methylbenzoate

C11H14O2 — CID 23432654

IUPACpropyl 2-methylbenzoate
SMILESCCCOC(=O)c1ccccc1C
InChIInChI=1S/C11H14O2/c1-3-8-13-11(12)10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3
InChIKeyJOEDUGKDTVIRHB-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.56
Rot. Bonds3

About propyl 2-methylbenzoate

propyl 2-methylbenzoate (PubChem CID 23432654) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is propyl 2-methylbenzoate.

Molecular Properties

Compound Namepropyl 2-methylbenzoate
PubChem CID23432654
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Namepropyl 2-methylbenzoate
SMILESCCCOC(=O)c1ccccc1C
InChIInChI=1S/C11H14O2/c1-3-8-13-11(12)10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3
InChIKeyJOEDUGKDTVIRHB-UHFFFAOYSA-N
XLogP2.56
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 ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tridecyl 2-methylbenzoate
CID 530568
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
2-nonoxyethyl 2-methylbenzoate
CID 140608638
3-chloropropyl 2-methylbenzoate
CID 101290040
propyl 2-methylperoxycarbonylbenzoate
CID 151434775
2-cyanoethyl 2-methylbenzoate
CID 123131097
4-oxopentyl 2-methylbenzoate
CID 78846435
dipropyl naphthalene-1,4-dicarboxylate
CID 139070160
butyl 2-methylbenzoate;2,2-dimethyloxirane
CID 174759661
2-[2-(propylamino)ethoxy]ethyl 2-methylbenzoate
CID 82532614
2-O-nonyl 1-O-propyl benzene-1,2-dicarboxylate
CID 525243
ethane;propyl 2-bromobenzoate
CID 90697369

Frequently Asked Questions

What is the IUPAC name of propyl 2-methylbenzoate?
The IUPAC name of propyl 2-methylbenzoate (CID 23432654) is propyl 2-methylbenzoate.
What is the SMILES notation for propyl 2-methylbenzoate?
The canonical SMILES for propyl 2-methylbenzoate is CCCOC(=O)c1ccccc1C.
What is the InChIKey of propyl 2-methylbenzoate?
The InChIKey is JOEDUGKDTVIRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-3-8-13-11(12)10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3.
What are the key properties of propyl 2-methylbenzoate?
propyl 2-methylbenzoate has a molecular weight of 178.23 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-methylbenzoate is sourced from PubChem (CID 23432654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).