4-oxo-3-sulfooxy-4-tetradecoxybutanoic acid

C18H34O8S — CID 18955058

IUPAC4-oxo-3-sulfooxy-4-tetradecoxybutanoic acid
SMILESCCCCCCCCCCCCCCOC(=O)C(CC(=O)O)OS(=O)(=O)O
InChIInChI=1S/C18H34O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25-18(21)16(15-17(19)20)26-27(22,23)24/h16H,2-15H2,1H3,(H,19,20)(H,22,23,24)
InChIKeyBPJNXPNCIULKGG-UHFFFAOYSA-N
MW410.53 g/mol
LogP3.89
Rot. Bonds18

About 4-oxo-3-sulfooxy-4-tetradecoxybutanoic acid

4-oxo-3-sulfooxy-4-tetradecoxybutanoic acid (PubChem CID 18955058) has the molecular formula C18H34O8S and a molecular weight of 410.53 g/mol. Its IUPAC name is 4-oxo-3-sulfooxy-4-tetradecoxybutanoic acid.

Molecular Properties

Compound Name4-oxo-3-sulfooxy-4-tetradecoxybutanoic acid
PubChem CID18955058
Molecular FormulaC18H34O8S
Molecular Weight410.53 g/mol
Exact Mass410.20
IUPAC Name4-oxo-3-sulfooxy-4-tetradecoxybutanoic acid
SMILESCCCCCCCCCCCCCCOC(=O)C(CC(=O)O)OS(=O)(=O)O
InChIInChI=1S/C18H34O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25-18(21)16(15-17(19)20)26-27(22,23)24/h16H,2-15H2,1H3,(H,19,20)(H,22,23,24)
InChIKeyBPJNXPNCIULKGG-UHFFFAOYSA-N
XLogP3.89
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

octadecyl 2-sulfooxypropanoate
CID 18954974
octyl (2R)-2-sulfooxypropanoate
CID 129387074
dipotassium;hydride;4-octadecoxy-4-oxo-3-sulfobutanoic acid
CID 174803193
calcium;hydride;4-nonoxy-4-oxo-3-sulfobutanoic acid
CID 174803252
disodium;hydride;4-oxo-3-sulfo-4-undecoxybutanoic acid
CID 174803129
sodium;4-hexoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802925
disodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802739
sodium;azane;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 173345327
3-hydroxy-4-icosoxy-4-oxobutanoic acid
CID 150309299
hexyl 3-sulfooxybutanoate
CID 18955074
4-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid
CID 122611369
4-oxo-4-(2-pentadecoxyethoxy)-3-sulfobutanoic acid
CID 161124687

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-sulfooxy-4-tetradecoxybutanoic acid?
The IUPAC name of 4-oxo-3-sulfooxy-4-tetradecoxybutanoic acid (CID 18955058) is 4-oxo-3-sulfooxy-4-tetradecoxybutanoic acid.
What is the SMILES notation for 4-oxo-3-sulfooxy-4-tetradecoxybutanoic acid?
The canonical SMILES for 4-oxo-3-sulfooxy-4-tetradecoxybutanoic acid is CCCCCCCCCCCCCCOC(=O)C(CC(=O)O)OS(=O)(=O)O.
What is the InChIKey of 4-oxo-3-sulfooxy-4-tetradecoxybutanoic acid?
The InChIKey is BPJNXPNCIULKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25-18(21)16(15-17(19)20)26-27(22,23)24/h16H,2-15H2,1H3,(H,19,20)(H,22,23,24).
What are the key properties of 4-oxo-3-sulfooxy-4-tetradecoxybutanoic acid?
4-oxo-3-sulfooxy-4-tetradecoxybutanoic acid has a molecular weight of 410.53 g/mol, XLogP of 3.89, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-sulfooxy-4-tetradecoxybutanoic acid is sourced from PubChem (CID 18955058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).