2-hexyl-2-octyl-3-sulfobutanedioic acid

C18H34O7S — CID 88666278

IUPAC2-hexyl-2-octyl-3-sulfobutanedioic acid
SMILESCCCCCCCCC(CCCCCC)(C(=O)O)C(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C18H34O7S/c1-3-5-7-9-10-12-14-18(17(21)22,13-11-8-6-4-2)15(16(19)20)26(23,24)25/h15H,3-14H2,1-2H3,(H,19,20)(H,21,22)(H,23,24,25)
InChIKeyIKVXHTAKXIRFRM-UHFFFAOYSA-N
MW394.53 g/mol
LogP4.12
Rot. Bonds16

About 2-hexyl-2-octyl-3-sulfobutanedioic acid

2-hexyl-2-octyl-3-sulfobutanedioic acid (PubChem CID 88666278) has the molecular formula C18H34O7S and a molecular weight of 394.53 g/mol. Its IUPAC name is 2-hexyl-2-octyl-3-sulfobutanedioic acid.

Molecular Properties

Compound Name2-hexyl-2-octyl-3-sulfobutanedioic acid
PubChem CID88666278
Molecular FormulaC18H34O7S
Molecular Weight394.53 g/mol
Exact Mass394.20
IUPAC Name2-hexyl-2-octyl-3-sulfobutanedioic acid
SMILESCCCCCCCCC(CCCCCC)(C(=O)O)C(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C18H34O7S/c1-3-5-7-9-10-12-14-18(17(21)22,13-11-8-6-4-2)15(16(19)20)26(23,24)25/h15H,3-14H2,1-2H3,(H,19,20)(H,21,22)(H,23,24,25)
InChIKeyIKVXHTAKXIRFRM-UHFFFAOYSA-N
XLogP4.12
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.53
LogP ≤ 54.12
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

CID 87087473
CID 87087473
2-butyl-2-nonyl-3-sulfobutanedioic acid
CID 88777214
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-hexyl-2-octyl-3-sulfobutanedioic acid?
The IUPAC name of 2-hexyl-2-octyl-3-sulfobutanedioic acid (CID 88666278) is 2-hexyl-2-octyl-3-sulfobutanedioic acid.
What is the SMILES notation for 2-hexyl-2-octyl-3-sulfobutanedioic acid?
The canonical SMILES for 2-hexyl-2-octyl-3-sulfobutanedioic acid is CCCCCCCCC(CCCCCC)(C(=O)O)C(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-hexyl-2-octyl-3-sulfobutanedioic acid?
The InChIKey is IKVXHTAKXIRFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O7S/c1-3-5-7-9-10-12-14-18(17(21)22,13-11-8-6-4-2)15(16(19)20)26(23,24)25/h15H,3-14H2,1-2H3,(H,19,20)(H,21,22)(H,23,24,25).
What are the key properties of 2-hexyl-2-octyl-3-sulfobutanedioic acid?
2-hexyl-2-octyl-3-sulfobutanedioic acid has a molecular weight of 394.53 g/mol, XLogP of 4.12, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-2-octyl-3-sulfobutanedioic acid is sourced from PubChem (CID 88666278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).