sodium 2,2-bis(4,4-dimethylpentyl)propanedioic acid

C17H32NaO4+ — CID 54602708

IUPACsodium 2,2-bis(4,4-dimethylpentyl)propanedioic acid
SMILESCC(C)(C)CCCC(CCCC(C)(C)C)(C(=O)O)C(=O)O.[Na+]
InChIInChI=1S/C17H32O4.Na/c1-15(2,3)9-7-11-17(13(18)19,14(20)21)12-8-10-16(4,5)6;/h7-12H2,1-6H3,(H,18,19)(H,20,21);/q;+1
InChIKeyMRNVKHLDGLKSJR-UHFFFAOYSA-N
MW323.43 g/mol
LogP1.58
Rot. Bonds8

About sodium 2,2-bis(4,4-dimethylpentyl)propanedioic acid

sodium 2,2-bis(4,4-dimethylpentyl)propanedioic acid (PubChem CID 54602708) has the molecular formula C17H32NaO4+ and a molecular weight of 323.43 g/mol. Its IUPAC name is sodium 2,2-bis(4,4-dimethylpentyl)propanedioic acid.

Molecular Properties

Compound Namesodium 2,2-bis(4,4-dimethylpentyl)propanedioic acid
PubChem CID54602708
Molecular FormulaC17H32NaO4+
Molecular Weight323.43 g/mol
Exact Mass323.22
IUPAC Namesodium 2,2-bis(4,4-dimethylpentyl)propanedioic acid
SMILESCC(C)(C)CCCC(CCCC(C)(C)C)(C(=O)O)C(=O)O.[Na+]
InChIInChI=1S/C17H32O4.Na/c1-15(2,3)9-7-11-17(13(18)19,14(20)21)12-8-10-16(4,5)6;/h7-12H2,1-6H3,(H,18,19)(H,20,21);/q;+1
InChIKeyMRNVKHLDGLKSJR-UHFFFAOYSA-N
XLogP1.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2,2-bis(4,4-dimethylpentyl)propanedioic acid?
The IUPAC name of sodium 2,2-bis(4,4-dimethylpentyl)propanedioic acid (CID 54602708) is sodium 2,2-bis(4,4-dimethylpentyl)propanedioic acid.
What is the SMILES notation for sodium 2,2-bis(4,4-dimethylpentyl)propanedioic acid?
The canonical SMILES for sodium 2,2-bis(4,4-dimethylpentyl)propanedioic acid is CC(C)(C)CCCC(CCCC(C)(C)C)(C(=O)O)C(=O)O.[Na+].
What is the InChIKey of sodium 2,2-bis(4,4-dimethylpentyl)propanedioic acid?
The InChIKey is MRNVKHLDGLKSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4.Na/c1-15(2,3)9-7-11-17(13(18)19,14(20)21)12-8-10-16(4,5)6;/h7-12H2,1-6H3,(H,18,19)(H,20,21);/q;+1.
What are the key properties of sodium 2,2-bis(4,4-dimethylpentyl)propanedioic acid?
sodium 2,2-bis(4,4-dimethylpentyl)propanedioic acid has a molecular weight of 323.43 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,2-bis(4,4-dimethylpentyl)propanedioic acid is sourced from PubChem (CID 54602708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).