sodium;dibutyl benzene-1,2-dicarboxylate;hydride

C16H23NaO4 — CID 174330340

IUPACsodium;dibutyl benzene-1,2-dicarboxylate;hydride
SMILESCCCCOC(=O)c1ccccc1C(=O)OCCCC.[H-].[Na+]
InChIInChI=1S/C16H22O4.Na.H/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2;;/h7-10H,3-6,11-12H2,1-2H3;;/q;+1;-1
InChIKeyZXWJNTJCFAMMHJ-UHFFFAOYSA-N
MW302.35 g/mol
LogP0.72
Rot. Bonds8

About sodium;dibutyl benzene-1,2-dicarboxylate;hydride

sodium;dibutyl benzene-1,2-dicarboxylate;hydride (PubChem CID 174330340) has the molecular formula C16H23NaO4 and a molecular weight of 302.35 g/mol. Its IUPAC name is sodium;dibutyl benzene-1,2-dicarboxylate;hydride.

Molecular Properties

Compound Namesodium;dibutyl benzene-1,2-dicarboxylate;hydride
PubChem CID174330340
Molecular FormulaC16H23NaO4
Molecular Weight302.35 g/mol
Exact Mass302.15
IUPAC Namesodium;dibutyl benzene-1,2-dicarboxylate;hydride
SMILESCCCCOC(=O)c1ccccc1C(=O)OCCCC.[H-].[Na+]
InChIInChI=1S/C16H22O4.Na.H/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2;;/h7-10H,3-6,11-12H2,1-2H3;;/q;+1;-1
InChIKeyZXWJNTJCFAMMHJ-UHFFFAOYSA-N
XLogP0.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze sodium;dibutyl benzene-1,2-dicarboxylate;hydride 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

dibutyl benzene-1,2-dicarboxylate
CID 69108201
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
1-O-butyl 2-O-(2-chloroethyl) benzene-1,2-dicarboxylate
CID 6424033
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
CID 172705473
CID 172705473

Frequently Asked Questions

What is the IUPAC name of sodium;dibutyl benzene-1,2-dicarboxylate;hydride?
The IUPAC name of sodium;dibutyl benzene-1,2-dicarboxylate;hydride (CID 174330340) is sodium;dibutyl benzene-1,2-dicarboxylate;hydride.
What is the SMILES notation for sodium;dibutyl benzene-1,2-dicarboxylate;hydride?
The canonical SMILES for sodium;dibutyl benzene-1,2-dicarboxylate;hydride is CCCCOC(=O)c1ccccc1C(=O)OCCCC.[H-].[Na+].
What is the InChIKey of sodium;dibutyl benzene-1,2-dicarboxylate;hydride?
The InChIKey is ZXWJNTJCFAMMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4.Na.H/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2;;/h7-10H,3-6,11-12H2,1-2H3;;/q;+1;-1.
What are the key properties of sodium;dibutyl benzene-1,2-dicarboxylate;hydride?
sodium;dibutyl benzene-1,2-dicarboxylate;hydride has a molecular weight of 302.35 g/mol, XLogP of 0.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dibutyl benzene-1,2-dicarboxylate;hydride is sourced from PubChem (CID 174330340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).