bis(2-methylbenzoic acid);hydrate

C16H18O5 — CID 69398343

IUPACbis(2-methylbenzoic acid);hydrate
SMILESCc1ccccc1C(=O)O.Cc1ccccc1C(=O)O.O
InChIInChI=1S/2C8H8O2.H2O/c2*1-6-4-2-3-5-7(6)8(9)10;/h2*2-5H,1H3,(H,9,10);1H2
InChIKeyITWMQLKPSXJVJQ-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.56
Rot. Bonds2

About bis(2-methylbenzoic acid);hydrate

bis(2-methylbenzoic acid);hydrate (PubChem CID 69398343) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is bis(2-methylbenzoic acid);hydrate.

Molecular Properties

Compound Namebis(2-methylbenzoic acid);hydrate
PubChem CID69398343
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Namebis(2-methylbenzoic acid);hydrate
SMILESCc1ccccc1C(=O)O.Cc1ccccc1C(=O)O.O
InChIInChI=1S/2C8H8O2.H2O/c2*1-6-4-2-3-5-7(6)8(9)10;/h2*2-5H,1H3,(H,9,10);1H2
InChIKeyITWMQLKPSXJVJQ-UHFFFAOYSA-N
XLogP2.56
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze bis(2-methylbenzoic acid);hydrate 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

iron;2-methylbenzoic acid
CID 174483135
2-methylbenzoic acid;propan-2-one;1,2-xylene
CID 68779004
lithium;hydride;2-methylbenzoic acid;N-methylmethanamine
CID 173248738
4-methylbenzenesulfonic acid;2-methylbenzoic acid
CID 175869263
CID 174469049
CID 174469049
acetic acid;(2-methylphenyl)-phosphanylmethanone;palladium
CID 88653757
4,6-dimethylpyrimidin-2-amine;2-methylbenzoic acid
CID 139144557
[2-(2-methylbenzoyl)phenyl]-(2-methylphenyl)methanone
CID 15597717
phthalic acid;toluene
CID 174855044
hydrogen peroxide;2-hydroxy-3-methylbenzoic acid
CID 161037568
sodium;hydride;phthalic acid;hydrate
CID 173204002
phthalic acid;hydrobromide
CID 71236392

Frequently Asked Questions

What is the IUPAC name of bis(2-methylbenzoic acid);hydrate?
The IUPAC name of bis(2-methylbenzoic acid);hydrate (CID 69398343) is bis(2-methylbenzoic acid);hydrate.
What is the SMILES notation for bis(2-methylbenzoic acid);hydrate?
The canonical SMILES for bis(2-methylbenzoic acid);hydrate is Cc1ccccc1C(=O)O.Cc1ccccc1C(=O)O.O.
What is the InChIKey of bis(2-methylbenzoic acid);hydrate?
The InChIKey is ITWMQLKPSXJVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H8O2.H2O/c2*1-6-4-2-3-5-7(6)8(9)10;/h2*2-5H,1H3,(H,9,10);1H2.
What are the key properties of bis(2-methylbenzoic acid);hydrate?
bis(2-methylbenzoic acid);hydrate has a molecular weight of 290.32 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylbenzoic acid);hydrate is sourced from PubChem (CID 69398343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).