1,4-dioxo-1,4-di(undec-2-enoyloxy)butane-2-sulfonic acid

C26H42O9S — CID 87616471

IUPAC1,4-dioxo-1,4-di(undec-2-enoyloxy)butane-2-sulfonic acid
SMILESCCCCCCCCC=CC(=O)OC(=O)CC(C(=O)OC(=O)C=CCCCCCCCC)S(=O)(=O)O
InChIInChI=1S/C26H42O9S/c1-3-5-7-9-11-13-15-17-19-23(27)34-25(29)21-22(36(31,32)33)26(30)35-24(28)20-18-16-14-12-10-8-6-4-2/h17-20,22H,3-16,21H2,1-2H3,(H,31,32,33)
InChIKeyPQSAMNCMOOJQLN-UHFFFAOYSA-N
MW530.68 g/mol
LogP5.39
Rot. Bonds20

About 1,4-dioxo-1,4-di(undec-2-enoyloxy)butane-2-sulfonic acid

1,4-dioxo-1,4-di(undec-2-enoyloxy)butane-2-sulfonic acid (PubChem CID 87616471) has the molecular formula C26H42O9S and a molecular weight of 530.68 g/mol. Its IUPAC name is 1,4-dioxo-1,4-di(undec-2-enoyloxy)butane-2-sulfonic acid.

Molecular Properties

Compound Name1,4-dioxo-1,4-di(undec-2-enoyloxy)butane-2-sulfonic acid
PubChem CID87616471
Molecular FormulaC26H42O9S
Molecular Weight530.68 g/mol
Exact Mass530.25
IUPAC Name1,4-dioxo-1,4-di(undec-2-enoyloxy)butane-2-sulfonic acid
SMILESCCCCCCCCC=CC(=O)OC(=O)CC(C(=O)OC(=O)C=CCCCCCCCC)S(=O)(=O)O
InChIInChI=1S/C26H42O9S/c1-3-5-7-9-11-13-15-17-19-23(27)34-25(29)21-22(36(31,32)33)26(30)35-24(28)20-18-16-14-12-10-8-6-4-2/h17-20,22H,3-16,21H2,1-2H3,(H,31,32,33)
InChIKeyPQSAMNCMOOJQLN-UHFFFAOYSA-N
XLogP5.39
TPSA141.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.68
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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

undec-2-enoyl undec-2-enoate
CID 54428963
CID 158735342
CID 158735342
ethyl (E)-octadec-2-enoate
CID 10913939
ethyl tridec-2-enoate
CID 54010960
4-oct-2-enoyloxy-4-oxobutanoic acid
CID 151206958
1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
heptyl icos-2-enoate
CID 91580884
dodecyl octadec-2-enoate
CID 71338613
butyl icos-2-enoate
CID 91561454
tetradecyl tetradec-2-enoate
CID 71404583
tetratriacontyl icos-2-enoate
CID 175935411
pentadecyl icos-2-enoate
CID 175935360

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxo-1,4-di(undec-2-enoyloxy)butane-2-sulfonic acid?
The IUPAC name of 1,4-dioxo-1,4-di(undec-2-enoyloxy)butane-2-sulfonic acid (CID 87616471) is 1,4-dioxo-1,4-di(undec-2-enoyloxy)butane-2-sulfonic acid.
What is the SMILES notation for 1,4-dioxo-1,4-di(undec-2-enoyloxy)butane-2-sulfonic acid?
The canonical SMILES for 1,4-dioxo-1,4-di(undec-2-enoyloxy)butane-2-sulfonic acid is CCCCCCCCC=CC(=O)OC(=O)CC(C(=O)OC(=O)C=CCCCCCCCC)S(=O)(=O)O.
What is the InChIKey of 1,4-dioxo-1,4-di(undec-2-enoyloxy)butane-2-sulfonic acid?
The InChIKey is PQSAMNCMOOJQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O9S/c1-3-5-7-9-11-13-15-17-19-23(27)34-25(29)21-22(36(31,32)33)26(30)35-24(28)20-18-16-14-12-10-8-6-4-2/h17-20,22H,3-16,21H2,1-2H3,(H,31,32,33).
What are the key properties of 1,4-dioxo-1,4-di(undec-2-enoyloxy)butane-2-sulfonic acid?
1,4-dioxo-1,4-di(undec-2-enoyloxy)butane-2-sulfonic acid has a molecular weight of 530.68 g/mol, XLogP of 5.39, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxo-1,4-di(undec-2-enoyloxy)butane-2-sulfonic acid is sourced from PubChem (CID 87616471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).