2-butyl-2-nonyl-3-sulfobutanedioic acid

C17H32O7S — CID 88777214

IUPAC2-butyl-2-nonyl-3-sulfobutanedioic acid
SMILESCCCCCCCCCC(CCCC)(C(=O)O)C(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C17H32O7S/c1-3-5-7-8-9-10-11-13-17(16(20)21,12-6-4-2)14(15(18)19)25(22,23)24/h14H,3-13H2,1-2H3,(H,18,19)(H,20,21)(H,22,23,24)
InChIKeyJKWSRISWKOMAQO-UHFFFAOYSA-N
MW380.50 g/mol
LogP3.73
Rot. Bonds15

About 2-butyl-2-nonyl-3-sulfobutanedioic acid

2-butyl-2-nonyl-3-sulfobutanedioic acid (PubChem CID 88777214) has the molecular formula C17H32O7S and a molecular weight of 380.50 g/mol. Its IUPAC name is 2-butyl-2-nonyl-3-sulfobutanedioic acid.

Molecular Properties

Compound Name2-butyl-2-nonyl-3-sulfobutanedioic acid
PubChem CID88777214
Molecular FormulaC17H32O7S
Molecular Weight380.50 g/mol
Exact Mass380.19
IUPAC Name2-butyl-2-nonyl-3-sulfobutanedioic acid
SMILESCCCCCCCCCC(CCCC)(C(=O)O)C(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C17H32O7S/c1-3-5-7-8-9-10-11-13-17(16(20)21,12-6-4-2)14(15(18)19)25(22,23)24/h14H,3-13H2,1-2H3,(H,18,19)(H,20,21)(H,22,23,24)
InChIKeyJKWSRISWKOMAQO-UHFFFAOYSA-N
XLogP3.73
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 53.73
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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Related Compounds

2-hexyl-2-octyl-3-sulfobutanedioic acid
CID 88666278
CID 87087473
CID 87087473
azane;2,2-dihexyl-3-sulfobutanedioic acid
CID 173036583
azane;2,2-di(pentadecyl)-3-sulfobutanedioic acid
CID 173238893
azane;2,2-didodecyl-3-sulfobutanedioic acid
CID 173238883
(E)-but-2-enedioic acid;2,2-dioctyl-3-sulfobutanedioic acid
CID 162308281
2-dodecyl-2-(3-methylbutyl)-3-sulfobutanedioic acid
CID 22623553
2-[bis(2-hydroxyethyl)amino]ethanol;2,2-didecyl-3-sulfobutanedioic acid
CID 158676054
2,2-bis(2-pentadecoxyethyl)-3-sulfobutanedioic acid
CID 142735513
dilithium;2,2-di(docosyl)-3-sulfobutanedioate
CID 139794779
dilithium;2,2-dihexadecyl-3-sulfobutanedioate
CID 139794854
dilithium;2,2-di(hexacosyl)-3-sulfobutanedioate
CID 139794815

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-nonyl-3-sulfobutanedioic acid?
The IUPAC name of 2-butyl-2-nonyl-3-sulfobutanedioic acid (CID 88777214) is 2-butyl-2-nonyl-3-sulfobutanedioic acid.
What is the SMILES notation for 2-butyl-2-nonyl-3-sulfobutanedioic acid?
The canonical SMILES for 2-butyl-2-nonyl-3-sulfobutanedioic acid is CCCCCCCCCC(CCCC)(C(=O)O)C(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-butyl-2-nonyl-3-sulfobutanedioic acid?
The InChIKey is JKWSRISWKOMAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O7S/c1-3-5-7-8-9-10-11-13-17(16(20)21,12-6-4-2)14(15(18)19)25(22,23)24/h14H,3-13H2,1-2H3,(H,18,19)(H,20,21)(H,22,23,24).
What are the key properties of 2-butyl-2-nonyl-3-sulfobutanedioic acid?
2-butyl-2-nonyl-3-sulfobutanedioic acid has a molecular weight of 380.50 g/mol, XLogP of 3.73, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-nonyl-3-sulfobutanedioic acid is sourced from PubChem (CID 88777214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).