disodium;2-(2-ethylhexyl)-3-(3-sulfopropyl)but-2-enedioate

C15H24Na2O7S — CID 173461819

IUPACdisodium;2-(2-ethylhexyl)-3-(3-sulfopropyl)but-2-enedioate
SMILESCCCCC(CC)CC(C(=O)[O-])=C(CCCS(=O)(=O)O)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C15H26O7S.2Na/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);;/q;2*+1/p-2
InChIKeyFUMRSEXSKQKLBO-UHFFFAOYSA-L
MW394.40 g/mol
LogP-5.93
Rot. Bonds12

About disodium;2-(2-ethylhexyl)-3-(3-sulfopropyl)but-2-enedioate

disodium;2-(2-ethylhexyl)-3-(3-sulfopropyl)but-2-enedioate (PubChem CID 173461819) has the molecular formula C15H24Na2O7S and a molecular weight of 394.40 g/mol. Its IUPAC name is disodium;2-(2-ethylhexyl)-3-(3-sulfopropyl)but-2-enedioate.

Molecular Properties

Compound Namedisodium;2-(2-ethylhexyl)-3-(3-sulfopropyl)but-2-enedioate
PubChem CID173461819
Molecular FormulaC15H24Na2O7S
Molecular Weight394.40 g/mol
Exact Mass394.10
IUPAC Namedisodium;2-(2-ethylhexyl)-3-(3-sulfopropyl)but-2-enedioate
SMILESCCCCC(CC)CC(C(=O)[O-])=C(CCCS(=O)(=O)O)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C15H26O7S.2Na/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);;/q;2*+1/p-2
InChIKeyFUMRSEXSKQKLBO-UHFFFAOYSA-L
XLogP-5.93
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 5-5.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(2-ethylhexyl)-3-(3-sulfopropyl)but-2-enedioic acid
CID 173461693
disodium;(Z)-2-dodecyl-3-(3-sulfopropyl)but-2-enedioate
CID 88502480
disodium;(Z)-2-dodecyl-3-(4-sulfobutyl)but-2-enedioate
CID 88843087
zinc bis(3-ethylheptanoate)
CID 159696376
disodium;(E)-2-hexyl-3-(1-sulfopropyl)but-2-enedioate
CID 88842367
disodium;butanedioate;hexane-1-sulfonic acid
CID 174262776
sodium 5,12-diethyl-7,10-dioxohexadecane-8-sulfonate
CID 88512777
sodium;2-ethylhexan-1-ol;sulfate
CID 20976016
disodium;2-(1,7-disulfoheptan-4-ylidene)butanedioate
CID 87832550
sodium 3-(2-ethylhexoxy)-3-oxopropane-1-sulfonate
CID 18716855
3-amino-6-ethyl-1-methylsulfonyldecan-4-one
CID 116551854
sodium;butane-1-sulfonic acid;hydroxide
CID 175272255

Frequently Asked Questions

What is the IUPAC name of disodium;2-(2-ethylhexyl)-3-(3-sulfopropyl)but-2-enedioate?
The IUPAC name of disodium;2-(2-ethylhexyl)-3-(3-sulfopropyl)but-2-enedioate (CID 173461819) is disodium;2-(2-ethylhexyl)-3-(3-sulfopropyl)but-2-enedioate.
What is the SMILES notation for disodium;2-(2-ethylhexyl)-3-(3-sulfopropyl)but-2-enedioate?
The canonical SMILES for disodium;2-(2-ethylhexyl)-3-(3-sulfopropyl)but-2-enedioate is CCCCC(CC)CC(C(=O)[O-])=C(CCCS(=O)(=O)O)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-(2-ethylhexyl)-3-(3-sulfopropyl)but-2-enedioate?
The InChIKey is FUMRSEXSKQKLBO-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H26O7S.2Na/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);;/q;2*+1/p-2.
What are the key properties of disodium;2-(2-ethylhexyl)-3-(3-sulfopropyl)but-2-enedioate?
disodium;2-(2-ethylhexyl)-3-(3-sulfopropyl)but-2-enedioate has a molecular weight of 394.40 g/mol, XLogP of -5.93, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(2-ethylhexyl)-3-(3-sulfopropyl)but-2-enedioate is sourced from PubChem (CID 173461819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).