4-dodecoxy-4-oxo-3-sulfinobutanoic acid

C16H30O6S — CID 56991671

IUPAC4-dodecoxy-4-oxo-3-sulfinobutanoic acid
SMILESCCCCCCCCCCCCOC(=O)C(CC(=O)O)S(=O)O
InChIInChI=1S/C16H30O6S/c1-2-3-4-5-6-7-8-9-10-11-12-22-16(19)14(23(20)21)13-15(17)18/h14H,2-13H2,1H3,(H,17,18)(H,20,21)
InChIKeyRSFCRNYIDINTBJ-UHFFFAOYSA-N
MW350.48 g/mol
LogP3.52
Rot. Bonds15

About 4-dodecoxy-4-oxo-3-sulfinobutanoic acid

4-dodecoxy-4-oxo-3-sulfinobutanoic acid (PubChem CID 56991671) has the molecular formula C16H30O6S and a molecular weight of 350.48 g/mol. Its IUPAC name is 4-dodecoxy-4-oxo-3-sulfinobutanoic acid.

Molecular Properties

Compound Name4-dodecoxy-4-oxo-3-sulfinobutanoic acid
PubChem CID56991671
Molecular FormulaC16H30O6S
Molecular Weight350.48 g/mol
Exact Mass350.18
IUPAC Name4-dodecoxy-4-oxo-3-sulfinobutanoic acid
SMILESCCCCCCCCCCCCOC(=O)C(CC(=O)O)S(=O)O
InChIInChI=1S/C16H30O6S/c1-2-3-4-5-6-7-8-9-10-11-12-22-16(19)14(23(20)21)13-15(17)18/h14H,2-13H2,1H3,(H,17,18)(H,20,21)
InChIKeyRSFCRNYIDINTBJ-UHFFFAOYSA-N
XLogP3.52
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfinic acid
CID 91370495
3-hydroxy-4-icosoxy-4-oxobutanoic acid
CID 150309299
3-decoxycarbonyl-4-methylpentanoic acid
CID 134555211
3-bromo-4-oxo-4-pentoxybutanoic acid
CID 59549468
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
1-oxo-1-pentoxybutane-2-sulfinate
CID 91361267
3-octadecoxycarbothioylpentanedioic acid
CID 156772068
calcium;hydride;4-nonoxy-4-oxo-3-sulfobutanoic acid
CID 174803252
(3S)-4-dodecoxy-3-(dodecylamino)-4-oxobutanoic acid
CID 138521163
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

Frequently Asked Questions

What is the IUPAC name of 4-dodecoxy-4-oxo-3-sulfinobutanoic acid?
The IUPAC name of 4-dodecoxy-4-oxo-3-sulfinobutanoic acid (CID 56991671) is 4-dodecoxy-4-oxo-3-sulfinobutanoic acid.
What is the SMILES notation for 4-dodecoxy-4-oxo-3-sulfinobutanoic acid?
The canonical SMILES for 4-dodecoxy-4-oxo-3-sulfinobutanoic acid is CCCCCCCCCCCCOC(=O)C(CC(=O)O)S(=O)O.
What is the InChIKey of 4-dodecoxy-4-oxo-3-sulfinobutanoic acid?
The InChIKey is RSFCRNYIDINTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O6S/c1-2-3-4-5-6-7-8-9-10-11-12-22-16(19)14(23(20)21)13-15(17)18/h14H,2-13H2,1H3,(H,17,18)(H,20,21).
What are the key properties of 4-dodecoxy-4-oxo-3-sulfinobutanoic acid?
4-dodecoxy-4-oxo-3-sulfinobutanoic acid has a molecular weight of 350.48 g/mol, XLogP of 3.52, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecoxy-4-oxo-3-sulfinobutanoic acid is sourced from PubChem (CID 56991671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).