2-(2-ethylhexyl)-3-(3-sulfopropyl)but-2-enedioic acid

C15H26O7S — CID 173461693

IUPAC2-(2-ethylhexyl)-3-(3-sulfopropyl)but-2-enedioic acid
SMILESCCCCC(CC)CC(C(=O)O)=C(CCCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C15H26O7S/c1-3-5-7-11(4-2)10-13(15(18)19)12(14(16)17)8-6-9-23(20,21)22/h11H,3-10H2,1-2H3,(H,16,17)(H,18,19)(H,20,21,22)
InChIKeyHIXFIJRCUAZWHC-UHFFFAOYSA-N
MW350.43 g/mol
LogP2.73
Rot. Bonds12

About 2-(2-ethylhexyl)-3-(3-sulfopropyl)but-2-enedioic acid

2-(2-ethylhexyl)-3-(3-sulfopropyl)but-2-enedioic acid (PubChem CID 173461693) has the molecular formula C15H26O7S and a molecular weight of 350.43 g/mol. Its IUPAC name is 2-(2-ethylhexyl)-3-(3-sulfopropyl)but-2-enedioic acid.

Molecular Properties

Compound Name2-(2-ethylhexyl)-3-(3-sulfopropyl)but-2-enedioic acid
PubChem CID173461693
Molecular FormulaC15H26O7S
Molecular Weight350.43 g/mol
Exact Mass350.14
IUPAC Name2-(2-ethylhexyl)-3-(3-sulfopropyl)but-2-enedioic acid
SMILESCCCCC(CC)CC(C(=O)O)=C(CCCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C15H26O7S/c1-3-5-7-11(4-2)10-13(15(18)19)12(14(16)17)8-6-9-23(20,21)22/h11H,3-10H2,1-2H3,(H,16,17)(H,18,19)(H,20,21,22)
InChIKeyHIXFIJRCUAZWHC-UHFFFAOYSA-N
XLogP2.73
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

disodium;2-(2-ethylhexyl)-3-(3-sulfopropyl)but-2-enedioate
CID 173461819
2-(4-sulfobutyl)-3-tridecylbut-2-enedioic acid
CID 173462339
(E)-2-(2-ethylhexyl)-3-propan-2-ylbut-2-enedioic acid
CID 87536718
2,3-dioctylbut-2-enedioic acid;bis(2-(2-ethylhexyl)but-2-enedioic acid)
CID 173274924
2-[10-ethyl-8-(2-ethylhexyl)tetradecyl]-3-octylbut-2-enedioic acid
CID 173228733
2-benzhydrylidene-4-ethyloctanoic acid
CID 57302875
4-ethyl-2-[methoxy(phenyl)methylidene]octanoic acid
CID 150249445
acetic acid;butane-1-sulfonic acid
CID 87107908
3-amino-6-ethyl-1-methylsulfonyldecan-4-one
CID 116551854
CID 173229344
CID 173229344
azane;2-(2-ethylhexyl)but-2-enedioic acid
CID 173356782
disodium;(Z)-2-dodecyl-3-(3-sulfopropyl)but-2-enedioate
CID 88502480

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexyl)-3-(3-sulfopropyl)but-2-enedioic acid?
The IUPAC name of 2-(2-ethylhexyl)-3-(3-sulfopropyl)but-2-enedioic acid (CID 173461693) is 2-(2-ethylhexyl)-3-(3-sulfopropyl)but-2-enedioic acid.
What is the SMILES notation for 2-(2-ethylhexyl)-3-(3-sulfopropyl)but-2-enedioic acid?
The canonical SMILES for 2-(2-ethylhexyl)-3-(3-sulfopropyl)but-2-enedioic acid is CCCCC(CC)CC(C(=O)O)=C(CCCS(=O)(=O)O)C(=O)O.
What is the InChIKey of 2-(2-ethylhexyl)-3-(3-sulfopropyl)but-2-enedioic acid?
The InChIKey is HIXFIJRCUAZWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O7S/c1-3-5-7-11(4-2)10-13(15(18)19)12(14(16)17)8-6-9-23(20,21)22/h11H,3-10H2,1-2H3,(H,16,17)(H,18,19)(H,20,21,22).
What are the key properties of 2-(2-ethylhexyl)-3-(3-sulfopropyl)but-2-enedioic acid?
2-(2-ethylhexyl)-3-(3-sulfopropyl)but-2-enedioic acid has a molecular weight of 350.43 g/mol, XLogP of 2.73, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexyl)-3-(3-sulfopropyl)but-2-enedioic acid is sourced from PubChem (CID 173461693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).