(E)-but-2-enedioic acid;2,2-dioctyl-3-sulfobutanedioic acid

C24H42O11S — CID 162308281

IUPAC(E)-but-2-enedioic acid;2,2-dioctyl-3-sulfobutanedioic acid
SMILESCCCCCCCCC(CCCCCCCC)(C(=O)O)C(C(=O)O)S(=O)(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H38O7S.C4H4O4/c1-3-5-7-9-11-13-15-20(19(23)24,16-14-12-10-8-6-4-2)17(18(21)22)28(25,26)27;5-3(6)1-2-4(7)8/h17H,3-16H2,1-2H3,(H,21,22)(H,23,24)(H,25,26,27);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFBILZYXLYISFAL-WLHGVMLRSA-N
MW538.66 g/mol
LogP4.61
Rot. Bonds20

About (E)-but-2-enedioic acid;2,2-dioctyl-3-sulfobutanedioic acid

(E)-but-2-enedioic acid;2,2-dioctyl-3-sulfobutanedioic acid (PubChem CID 162308281) has the molecular formula C24H42O11S and a molecular weight of 538.66 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2,2-dioctyl-3-sulfobutanedioic acid.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2,2-dioctyl-3-sulfobutanedioic acid
PubChem CID162308281
Molecular FormulaC24H42O11S
Molecular Weight538.66 g/mol
Exact Mass538.24
IUPAC Name(E)-but-2-enedioic acid;2,2-dioctyl-3-sulfobutanedioic acid
SMILESCCCCCCCCC(CCCCCCCC)(C(=O)O)C(C(=O)O)S(=O)(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H38O7S.C4H4O4/c1-3-5-7-9-11-13-15-20(19(23)24,16-14-12-10-8-6-4-2)17(18(21)22)28(25,26)27;5-3(6)1-2-4(7)8/h17H,3-16H2,1-2H3,(H,21,22)(H,23,24)(H,25,26,27);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFBILZYXLYISFAL-WLHGVMLRSA-N
XLogP4.61
TPSA203.57 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.66
LogP ≤ 54.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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
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
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 (E)-but-2-enedioic acid;2,2-dioctyl-3-sulfobutanedioic acid?
The IUPAC name of (E)-but-2-enedioic acid;2,2-dioctyl-3-sulfobutanedioic acid (CID 162308281) is (E)-but-2-enedioic acid;2,2-dioctyl-3-sulfobutanedioic acid.
What is the SMILES notation for (E)-but-2-enedioic acid;2,2-dioctyl-3-sulfobutanedioic acid?
The canonical SMILES for (E)-but-2-enedioic acid;2,2-dioctyl-3-sulfobutanedioic acid is CCCCCCCCC(CCCCCCCC)(C(=O)O)C(C(=O)O)S(=O)(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2,2-dioctyl-3-sulfobutanedioic acid?
The InChIKey is FBILZYXLYISFAL-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H38O7S.C4H4O4/c1-3-5-7-9-11-13-15-20(19(23)24,16-14-12-10-8-6-4-2)17(18(21)22)28(25,26)27;5-3(6)1-2-4(7)8/h17H,3-16H2,1-2H3,(H,21,22)(H,23,24)(H,25,26,27);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2,2-dioctyl-3-sulfobutanedioic acid?
(E)-but-2-enedioic acid;2,2-dioctyl-3-sulfobutanedioic acid has a molecular weight of 538.66 g/mol, XLogP of 4.61, 20 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2,2-dioctyl-3-sulfobutanedioic acid is sourced from PubChem (CID 162308281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).