2,3-dipentyl-2-sulfobutanedioic acid

C14H26O7S — CID 18327177

IUPAC2,3-dipentyl-2-sulfobutanedioic acid
SMILESCCCCCC(C(=O)O)C(CCCCC)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C14H26O7S/c1-3-5-7-9-11(12(15)16)14(13(17)18,22(19,20)21)10-8-6-4-2/h11H,3-10H2,1-2H3,(H,15,16)(H,17,18)(H,19,20,21)
InChIKeyQLKKAAZGHNPGAB-UHFFFAOYSA-N
MW338.42 g/mol
LogP2.56
Rot. Bonds12

About 2,3-dipentyl-2-sulfobutanedioic acid

2,3-dipentyl-2-sulfobutanedioic acid (PubChem CID 18327177) has the molecular formula C14H26O7S and a molecular weight of 338.42 g/mol. Its IUPAC name is 2,3-dipentyl-2-sulfobutanedioic acid.

Molecular Properties

Compound Name2,3-dipentyl-2-sulfobutanedioic acid
PubChem CID18327177
Molecular FormulaC14H26O7S
Molecular Weight338.42 g/mol
Exact Mass338.14
IUPAC Name2,3-dipentyl-2-sulfobutanedioic acid
SMILESCCCCCC(C(=O)O)C(CCCCC)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C14H26O7S/c1-3-5-7-9-11(12(15)16)14(13(17)18,22(19,20)21)10-8-6-4-2/h11H,3-10H2,1-2H3,(H,15,16)(H,17,18)(H,19,20,21)
InChIKeyQLKKAAZGHNPGAB-UHFFFAOYSA-N
XLogP2.56
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dipentyl-2-sulfobutanedioic acid?
The IUPAC name of 2,3-dipentyl-2-sulfobutanedioic acid (CID 18327177) is 2,3-dipentyl-2-sulfobutanedioic acid.
What is the SMILES notation for 2,3-dipentyl-2-sulfobutanedioic acid?
The canonical SMILES for 2,3-dipentyl-2-sulfobutanedioic acid is CCCCCC(C(=O)O)C(CCCCC)(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2,3-dipentyl-2-sulfobutanedioic acid?
The InChIKey is QLKKAAZGHNPGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O7S/c1-3-5-7-9-11(12(15)16)14(13(17)18,22(19,20)21)10-8-6-4-2/h11H,3-10H2,1-2H3,(H,15,16)(H,17,18)(H,19,20,21).
What are the key properties of 2,3-dipentyl-2-sulfobutanedioic acid?
2,3-dipentyl-2-sulfobutanedioic acid has a molecular weight of 338.42 g/mol, XLogP of 2.56, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dipentyl-2-sulfobutanedioic acid is sourced from PubChem (CID 18327177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).