4-octadecoxy-1,4-dioxo-3-prop-2-enoxy-1-propoxybutane-2-sulfonoperoxoic acid

C28H52O9S — CID 88512704

IUPAC4-octadecoxy-1,4-dioxo-3-prop-2-enoxy-1-propoxybutane-2-sulfonoperoxoic acid
SMILESC=CCOC(C(=O)OCCCCCCCCCCCCCCCCCC)C(C(=O)OCCC)S(=O)(=O)OO
InChIInChI=1S/C28H52O9S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-36-27(29)25(34-22-5-2)26(38(32,33)37-31)28(30)35-23-6-3/h5,25-26,31H,2,4,6-24H2,1,3H3
InChIKeyKGRSZUSDSSPZGV-UHFFFAOYSA-N
MW564.78 g/mol
LogP6.50
Rot. Bonds27

About 4-octadecoxy-1,4-dioxo-3-prop-2-enoxy-1-propoxybutane-2-sulfonoperoxoic acid

4-octadecoxy-1,4-dioxo-3-prop-2-enoxy-1-propoxybutane-2-sulfonoperoxoic acid (PubChem CID 88512704) has the molecular formula C28H52O9S and a molecular weight of 564.78 g/mol. Its IUPAC name is 4-octadecoxy-1,4-dioxo-3-prop-2-enoxy-1-propoxybutane-2-sulfonoperoxoic acid.

Molecular Properties

Compound Name4-octadecoxy-1,4-dioxo-3-prop-2-enoxy-1-propoxybutane-2-sulfonoperoxoic acid
PubChem CID88512704
Molecular FormulaC28H52O9S
Molecular Weight564.78 g/mol
Exact Mass564.33
IUPAC Name4-octadecoxy-1,4-dioxo-3-prop-2-enoxy-1-propoxybutane-2-sulfonoperoxoic acid
SMILESC=CCOC(C(=O)OCCCCCCCCCCCCCCCCCC)C(C(=O)OCCC)S(=O)(=O)OO
InChIInChI=1S/C28H52O9S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-36-27(29)25(34-22-5-2)26(38(32,33)37-31)28(30)35-23-6-3/h5,25-26,31H,2,4,6-24H2,1,3H3
InChIKeyKGRSZUSDSSPZGV-UHFFFAOYSA-N
XLogP6.50
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.78
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-O-decyl 4-O-prop-2-enyl (E)-but-2-enedioate
CID 91698054
pentyl prop-2-enoate;propyl prop-2-enoate
CID 175293000
ditetradecyl (Z)-but-2-enedioate;sulfuric acid
CID 87559442
nonyl 2-methylpent-4-enoate
CID 91695095
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
pentatriacontyl prop-2-enoate
CID 141309454
diheptyl but-2-enedioate;ethene
CID 173308008
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
hexyl prop-2-enoate
CID 17259
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283

Frequently Asked Questions

What is the IUPAC name of 4-octadecoxy-1,4-dioxo-3-prop-2-enoxy-1-propoxybutane-2-sulfonoperoxoic acid?
The IUPAC name of 4-octadecoxy-1,4-dioxo-3-prop-2-enoxy-1-propoxybutane-2-sulfonoperoxoic acid (CID 88512704) is 4-octadecoxy-1,4-dioxo-3-prop-2-enoxy-1-propoxybutane-2-sulfonoperoxoic acid.
What is the SMILES notation for 4-octadecoxy-1,4-dioxo-3-prop-2-enoxy-1-propoxybutane-2-sulfonoperoxoic acid?
The canonical SMILES for 4-octadecoxy-1,4-dioxo-3-prop-2-enoxy-1-propoxybutane-2-sulfonoperoxoic acid is C=CCOC(C(=O)OCCCCCCCCCCCCCCCCCC)C(C(=O)OCCC)S(=O)(=O)OO.
What is the InChIKey of 4-octadecoxy-1,4-dioxo-3-prop-2-enoxy-1-propoxybutane-2-sulfonoperoxoic acid?
The InChIKey is KGRSZUSDSSPZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O9S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-36-27(29)25(34-22-5-2)26(38(32,33)37-31)28(30)35-23-6-3/h5,25-26,31H,2,4,6-24H2,1,3H3.
What are the key properties of 4-octadecoxy-1,4-dioxo-3-prop-2-enoxy-1-propoxybutane-2-sulfonoperoxoic acid?
4-octadecoxy-1,4-dioxo-3-prop-2-enoxy-1-propoxybutane-2-sulfonoperoxoic acid has a molecular weight of 564.78 g/mol, XLogP of 6.50, 27 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octadecoxy-1,4-dioxo-3-prop-2-enoxy-1-propoxybutane-2-sulfonoperoxoic acid is sourced from PubChem (CID 88512704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).