methane;methyl 2-propylbenzoate

C12H18O2 — CID 167647144

IUPACmethane;methyl 2-propylbenzoate
SMILESC.CCCc1ccccc1C(=O)OC
InChIInChI=1S/C11H14O2.CH4/c1-3-6-9-7-4-5-8-10(9)11(12)13-2;/h4-5,7-8H,3,6H2,1-2H3;1H4
InChIKeyQATNFNMWRFTYMB-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.06
Rot. Bonds3

About methane;methyl 2-propylbenzoate

methane;methyl 2-propylbenzoate (PubChem CID 167647144) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is methane;methyl 2-propylbenzoate.

Molecular Properties

Compound Namemethane;methyl 2-propylbenzoate
PubChem CID167647144
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Namemethane;methyl 2-propylbenzoate
SMILESC.CCCc1ccccc1C(=O)OC
InChIInChI=1S/C11H14O2.CH4/c1-3-6-9-7-4-5-8-10(9)11(12)13-2;/h4-5,7-8H,3,6H2,1-2H3;1H4
InChIKeyQATNFNMWRFTYMB-UHFFFAOYSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate
CID 19922194
methyl 2-(3-oxobutyl)benzoate
CID 3237420
methyl 2-(2-phenylethyl)benzoate
CID 59701000
methyl 2-[2-(2-methylphenyl)ethyl]benzoate
CID 118040129
carbonic acid;ethyl 2-propylbenzoate
CID 174721035
butyl 2-propylbenzoate
CID 20558593
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
dimethyl 2-propylbenzene-1,3-dicarboxylate
CID 131888710
methyl 2-(2-oxohexyl)benzoate
CID 11128232
tert-butyl 2-propylbenzenecarboperoxoate
CID 175022160

Frequently Asked Questions

What is the IUPAC name of methane;methyl 2-propylbenzoate?
The IUPAC name of methane;methyl 2-propylbenzoate (CID 167647144) is methane;methyl 2-propylbenzoate.
What is the SMILES notation for methane;methyl 2-propylbenzoate?
The canonical SMILES for methane;methyl 2-propylbenzoate is C.CCCc1ccccc1C(=O)OC.
What is the InChIKey of methane;methyl 2-propylbenzoate?
The InChIKey is QATNFNMWRFTYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.CH4/c1-3-6-9-7-4-5-8-10(9)11(12)13-2;/h4-5,7-8H,3,6H2,1-2H3;1H4.
What are the key properties of methane;methyl 2-propylbenzoate?
methane;methyl 2-propylbenzoate has a molecular weight of 194.27 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 2-propylbenzoate is sourced from PubChem (CID 167647144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).