disodium;2-[(3-methylphenyl)methyl]butanedioate

C12H12Na2O4 — CID 168862255

IUPACdisodium;2-[(3-methylphenyl)methyl]butanedioate
SMILESCc1cccc(CC(CC(=O)[O-])C(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C12H14O4.2Na/c1-8-3-2-4-9(5-8)6-10(12(15)16)7-11(13)14;;/h2-5,10H,6-7H2,1H3,(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeyNEJZJJHGIWRLQN-UHFFFAOYSA-L
MW266.20 g/mol
LogP-6.95
Rot. Bonds5

About disodium;2-[(3-methylphenyl)methyl]butanedioate

disodium;2-[(3-methylphenyl)methyl]butanedioate (PubChem CID 168862255) has the molecular formula C12H12Na2O4 and a molecular weight of 266.20 g/mol. Its IUPAC name is disodium;2-[(3-methylphenyl)methyl]butanedioate.

Molecular Properties

Compound Namedisodium;2-[(3-methylphenyl)methyl]butanedioate
PubChem CID168862255
Molecular FormulaC12H12Na2O4
Molecular Weight266.20 g/mol
Exact Mass266.05
IUPAC Namedisodium;2-[(3-methylphenyl)methyl]butanedioate
SMILESCc1cccc(CC(CC(=O)[O-])C(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C12H14O4.2Na/c1-8-3-2-4-9(5-8)6-10(12(15)16)7-11(13)14;;/h2-5,10H,6-7H2,1H3,(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeyNEJZJJHGIWRLQN-UHFFFAOYSA-L
XLogP-6.95
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.20
LogP ≤ 5-6.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze disodium;2-[(3-methylphenyl)methyl]butanedioate 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

(3R)-3-methyl-4-(3-methylphenyl)butanoate
CID 6954497
azanium 2-(3-methylphenyl)acetate
CID 141323779
2-(aminomethyl)-3-(3-methylphenyl)propanamide
CID 43148279
2-[(3-methylphenyl)methyl]pentanedioic acid
CID 112511845
(2R)-2-[(3-methylphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid
CID 7728615
N-[(2S)-1-(3-methylphenyl)-3-oxobutan-2-yl]formamide
CID 174264624
methyl 2-(aminomethyl)-3-(3-methylphenyl)propanoate;hydrochloride
CID 50988546
(2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoate
CID 7787033
(2S)-3-(3-methylphenyl)-2-sulfanylpropanoic acid
CID 959252
sodium 2-benzyl-6-methyl-4-oxoheptanoate
CID 152966532
1-(4-acetylpiperazin-1-yl)-3-(3-methylphenyl)-2-[(3-methylphenyl)methyl]propan-1-one
CID 110408745
2-[(3-methylphenyl)methyl]-3-(5-methyl-3-pyridinyl)propanoic acid
CID 102877599

Frequently Asked Questions

What is the IUPAC name of disodium;2-[(3-methylphenyl)methyl]butanedioate?
The IUPAC name of disodium;2-[(3-methylphenyl)methyl]butanedioate (CID 168862255) is disodium;2-[(3-methylphenyl)methyl]butanedioate.
What is the SMILES notation for disodium;2-[(3-methylphenyl)methyl]butanedioate?
The canonical SMILES for disodium;2-[(3-methylphenyl)methyl]butanedioate is Cc1cccc(CC(CC(=O)[O-])C(=O)[O-])c1.[Na+].[Na+].
What is the InChIKey of disodium;2-[(3-methylphenyl)methyl]butanedioate?
The InChIKey is NEJZJJHGIWRLQN-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H14O4.2Na/c1-8-3-2-4-9(5-8)6-10(12(15)16)7-11(13)14;;/h2-5,10H,6-7H2,1H3,(H,13,14)(H,15,16);;/q;2*+1/p-2.
What are the key properties of disodium;2-[(3-methylphenyl)methyl]butanedioate?
disodium;2-[(3-methylphenyl)methyl]butanedioate has a molecular weight of 266.20 g/mol, XLogP of -6.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[(3-methylphenyl)methyl]butanedioate is sourced from PubChem (CID 168862255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).