4-O-(3-sulfooxypropyl) 1-O-tetradecyl (Z)-but-2-enedioate

C21H38O8S — CID 102094301

IUPAC4-O-(3-sulfooxypropyl) 1-O-tetradecyl (Z)-but-2-enedioate
SMILESCCCCCCCCCCCCCCOC(=O)/C=C\C(=O)OCCCOS(=O)(=O)O
InChIInChI=1S/C21H38O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-27-20(22)15-16-21(23)28-18-14-19-29-30(24,25)26/h15-16H,2-14,17-19H2,1H3,(H,24,25,26)/b16-15-
InChIKeyPHBKNSYFWKPKFR-NXVVXOECSA-N
MW450.59 g/mol
LogP4.54
Rot. Bonds20

About 4-O-(3-sulfooxypropyl) 1-O-tetradecyl (Z)-but-2-enedioate

4-O-(3-sulfooxypropyl) 1-O-tetradecyl (Z)-but-2-enedioate (PubChem CID 102094301) has the molecular formula C21H38O8S and a molecular weight of 450.59 g/mol. Its IUPAC name is 4-O-(3-sulfooxypropyl) 1-O-tetradecyl (Z)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(3-sulfooxypropyl) 1-O-tetradecyl (Z)-but-2-enedioate
PubChem CID102094301
Molecular FormulaC21H38O8S
Molecular Weight450.59 g/mol
Exact Mass450.23
IUPAC Name4-O-(3-sulfooxypropyl) 1-O-tetradecyl (Z)-but-2-enedioate
SMILESCCCCCCCCCCCCCCOC(=O)/C=C\C(=O)OCCCOS(=O)(=O)O
InChIInChI=1S/C21H38O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-27-20(22)15-16-21(23)28-18-14-19-29-30(24,25)26/h15-16H,2-14,17-19H2,1H3,(H,24,25,26)/b16-15-
InChIKeyPHBKNSYFWKPKFR-NXVVXOECSA-N
XLogP4.54
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

ditetradecyl (Z)-but-2-enedioate;sulfuric acid
CID 87559442
dioctyl but-2-enedioate
CID 18011
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
CID 87328698
CID 87328698
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
3-(4-icosoxy-4-oxobut-2-enoyl)oxypropane-1-sulfonic acid
CID 57005863

Frequently Asked Questions

What is the IUPAC name of 4-O-(3-sulfooxypropyl) 1-O-tetradecyl (Z)-but-2-enedioate?
The IUPAC name of 4-O-(3-sulfooxypropyl) 1-O-tetradecyl (Z)-but-2-enedioate (CID 102094301) is 4-O-(3-sulfooxypropyl) 1-O-tetradecyl (Z)-but-2-enedioate.
What is the SMILES notation for 4-O-(3-sulfooxypropyl) 1-O-tetradecyl (Z)-but-2-enedioate?
The canonical SMILES for 4-O-(3-sulfooxypropyl) 1-O-tetradecyl (Z)-but-2-enedioate is CCCCCCCCCCCCCCOC(=O)/C=C\C(=O)OCCCOS(=O)(=O)O.
What is the InChIKey of 4-O-(3-sulfooxypropyl) 1-O-tetradecyl (Z)-but-2-enedioate?
The InChIKey is PHBKNSYFWKPKFR-NXVVXOECSA-N. The full InChI is InChI=1S/C21H38O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-27-20(22)15-16-21(23)28-18-14-19-29-30(24,25)26/h15-16H,2-14,17-19H2,1H3,(H,24,25,26)/b16-15-.
What are the key properties of 4-O-(3-sulfooxypropyl) 1-O-tetradecyl (Z)-but-2-enedioate?
4-O-(3-sulfooxypropyl) 1-O-tetradecyl (Z)-but-2-enedioate has a molecular weight of 450.59 g/mol, XLogP of 4.54, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3-sulfooxypropyl) 1-O-tetradecyl (Z)-but-2-enedioate is sourced from PubChem (CID 102094301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).