ethane;methane;methyl 2-methylbenzoate

C12H20O2 — CID 168902289

IUPACethane;methane;methyl 2-methylbenzoate
SMILESC.CC.COC(=O)c1ccccc1C
InChIInChI=1S/C9H10O2.C2H6.CH4/c1-7-5-3-4-6-8(7)9(10)11-2;1-2;/h3-6H,1-2H3;1-2H3;1H4
InChIKeyYIXPMPXWTRCNLS-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.44
Rot. Bonds1

About ethane;methane;methyl 2-methylbenzoate

ethane;methane;methyl 2-methylbenzoate (PubChem CID 168902289) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is ethane;methane;methyl 2-methylbenzoate.

Molecular Properties

Compound Nameethane;methane;methyl 2-methylbenzoate
PubChem CID168902289
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nameethane;methane;methyl 2-methylbenzoate
SMILESC.CC.COC(=O)c1ccccc1C
InChIInChI=1S/C9H10O2.C2H6.CH4/c1-7-5-3-4-6-8(7)9(10)11-2;1-2;/h3-6H,1-2H3;1-2H3;1H4
InChIKeyYIXPMPXWTRCNLS-UHFFFAOYSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethane;methane;methyl 2-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-methylbenzoate;1,1,1-trifluoroethane
CID 156877365
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane
CID 144706370
ethane;methoxymethane;1-(2-methylphenyl)ethanone
CID 90975384
1-O-methyl 2-O-(2-methylphenyl) benzene-1,2-dicarboxylate
CID 6424489
(4-methoxycarbonylphenyl) 2-methylbenzoate
CID 576739
bromo 2-methylbenzoate
CID 67185739
methyl 2-[2-(2-methylphenyl)ethyl]benzoate
CID 118040129
methyl 2-[[2-(2-methylbenzoyl)phenyl]methyl]benzoate
CID 10545389
ethane;methyl 2-methoxybenzoate
CID 178037044
methyl 2-amino-3-(2-methylphenyl)sulfanylbenzoate
CID 113333426

Frequently Asked Questions

What is the IUPAC name of ethane;methane;methyl 2-methylbenzoate?
The IUPAC name of ethane;methane;methyl 2-methylbenzoate (CID 168902289) is ethane;methane;methyl 2-methylbenzoate.
What is the SMILES notation for ethane;methane;methyl 2-methylbenzoate?
The canonical SMILES for ethane;methane;methyl 2-methylbenzoate is C.CC.COC(=O)c1ccccc1C.
What is the InChIKey of ethane;methane;methyl 2-methylbenzoate?
The InChIKey is YIXPMPXWTRCNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C2H6.CH4/c1-7-5-3-4-6-8(7)9(10)11-2;1-2;/h3-6H,1-2H3;1-2H3;1H4.
What are the key properties of ethane;methane;methyl 2-methylbenzoate?
ethane;methane;methyl 2-methylbenzoate has a molecular weight of 196.29 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;methyl 2-methylbenzoate is sourced from PubChem (CID 168902289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).