ethane;methyl 2-methoxybenzoate

C13H22O3 — CID 178037044

IUPACethane;methyl 2-methoxybenzoate
SMILESCC.CC.COC(=O)c1ccccc1OC
InChIInChI=1S/C9H10O3.2C2H6/c1-11-8-6-4-3-5-7(8)9(10)12-2;2*1-2/h3-6H,1-2H3;2*1-2H3
InChIKeyXZXDWKDXISVYPY-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.53
Rot. Bonds2

About ethane;methyl 2-methoxybenzoate

ethane;methyl 2-methoxybenzoate (PubChem CID 178037044) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethane;methyl 2-methoxybenzoate.

Molecular Properties

Compound Nameethane;methyl 2-methoxybenzoate
PubChem CID178037044
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nameethane;methyl 2-methoxybenzoate
SMILESCC.CC.COC(=O)c1ccccc1OC
InChIInChI=1S/C9H10O3.2C2H6/c1-11-8-6-4-3-5-7(8)9(10)12-2;2*1-2/h3-6H,1-2H3;2*1-2H3
InChIKeyXZXDWKDXISVYPY-UHFFFAOYSA-N
XLogP3.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethane;methyl 2-methoxybenzoate 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

di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-(2,6-dimethoxybenzoyl)benzoate
CID 71397959
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665
methyl 3-methoxy-2-methylbenzoate
CID 12527049
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 4-(2-methoxybenzoyl)benzoate
CID 22408243
2-O-(2,6-dimethoxyphenyl) 1-O-methyl benzene-1,2-dicarboxylate
CID 6424506
methyl 2-chloro-3-methoxybenzoate
CID 10262208
2-(2-methoxycarbonylphenoxy)benzoic acid
CID 166513979
ethane;ethanol;methyl 2-phosphanyloxybenzoate;hydrate
CID 171064290
methyl 2-(2-methoxyphenyl)-5-methylbenzoate
CID 11844440
[5-(2-methoxybenzoyl)oxynaphthalen-1-yl] 2-methoxybenzoate
CID 11841339

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-methoxybenzoate?
The IUPAC name of ethane;methyl 2-methoxybenzoate (CID 178037044) is ethane;methyl 2-methoxybenzoate.
What is the SMILES notation for ethane;methyl 2-methoxybenzoate?
The canonical SMILES for ethane;methyl 2-methoxybenzoate is CC.CC.COC(=O)c1ccccc1OC.
What is the InChIKey of ethane;methyl 2-methoxybenzoate?
The InChIKey is XZXDWKDXISVYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3.2C2H6/c1-11-8-6-4-3-5-7(8)9(10)12-2;2*1-2/h3-6H,1-2H3;2*1-2H3.
What are the key properties of ethane;methyl 2-methoxybenzoate?
ethane;methyl 2-methoxybenzoate has a molecular weight of 226.32 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-methoxybenzoate is sourced from PubChem (CID 178037044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).