2-sulfobutanedioic acid;undec-10-enoic acid

C15H26O9S — CID 87708260

IUPAC2-sulfobutanedioic acid;undec-10-enoic acid
SMILESC=CCCCCCCCCC(=O)O.O=C(O)CC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C11H20O2.C4H6O7S/c1-2-3-4-5-6-7-8-9-10-11(12)13;5-3(6)1-2(4(7)8)12(9,10)11/h2H,1,3-10H2,(H,12,13);2H,1H2,(H,5,6)(H,7,8)(H,9,10,11)
InChIKeyBLSNELMMIKICSR-UHFFFAOYSA-N
MW382.43 g/mol
LogP2.18
Rot. Bonds13

About 2-sulfobutanedioic acid;undec-10-enoic acid

2-sulfobutanedioic acid;undec-10-enoic acid (PubChem CID 87708260) has the molecular formula C15H26O9S and a molecular weight of 382.43 g/mol. Its IUPAC name is 2-sulfobutanedioic acid;undec-10-enoic acid.

Molecular Properties

Compound Name2-sulfobutanedioic acid;undec-10-enoic acid
PubChem CID87708260
Molecular FormulaC15H26O9S
Molecular Weight382.43 g/mol
Exact Mass382.13
IUPAC Name2-sulfobutanedioic acid;undec-10-enoic acid
SMILESC=CCCCCCCCCC(=O)O.O=C(O)CC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C11H20O2.C4H6O7S/c1-2-3-4-5-6-7-8-9-10-11(12)13;5-3(6)1-2(4(7)8)12(9,10)11/h2H,1,3-10H2,(H,12,13);2H,1H2,(H,5,6)(H,7,8)(H,9,10,11)
InChIKeyBLSNELMMIKICSR-UHFFFAOYSA-N
XLogP2.18
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tritriacont-32-enoic acid
CID 54063641
octadec-17-enoic acid
CID 5312444
nonadec-18-enoic acid
CID 543857
hept-6-enoic acid;undec-10-enoic acid
CID 87675195
hexane-1,6-diol;undec-10-enoic acid
CID 87494369
alumane;undec-10-enoic acid;hydrochloride
CID 175378056
2-sulfobutanedioic acid;hydrate
CID 87187855
dec-9-enoic acid;3-hydroxydec-9-enoic acid
CID 159851284
2,2,2-trifluoroacetic acid;undec-10-enoic acid
CID 166789468
bis(propane-1,2,3-triol);undec-10-enoic acid
CID 175703798
isocyanic acid;undec-10-enoic acid
CID 172822510
dec-1-ene;dec-9-enoic acid
CID 87497067

Frequently Asked Questions

What is the IUPAC name of 2-sulfobutanedioic acid;undec-10-enoic acid?
The IUPAC name of 2-sulfobutanedioic acid;undec-10-enoic acid (CID 87708260) is 2-sulfobutanedioic acid;undec-10-enoic acid.
What is the SMILES notation for 2-sulfobutanedioic acid;undec-10-enoic acid?
The canonical SMILES for 2-sulfobutanedioic acid;undec-10-enoic acid is C=CCCCCCCCCC(=O)O.O=C(O)CC(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-sulfobutanedioic acid;undec-10-enoic acid?
The InChIKey is BLSNELMMIKICSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C4H6O7S/c1-2-3-4-5-6-7-8-9-10-11(12)13;5-3(6)1-2(4(7)8)12(9,10)11/h2H,1,3-10H2,(H,12,13);2H,1H2,(H,5,6)(H,7,8)(H,9,10,11).
What are the key properties of 2-sulfobutanedioic acid;undec-10-enoic acid?
2-sulfobutanedioic acid;undec-10-enoic acid has a molecular weight of 382.43 g/mol, XLogP of 2.18, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfobutanedioic acid;undec-10-enoic acid is sourced from PubChem (CID 87708260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).