dodecanoic acid;4-oxo-4-sulfooxybutanoic acid

C16H30O9S — CID 159609759

IUPACdodecanoic acid;4-oxo-4-sulfooxybutanoic acid
SMILESCCCCCCCCCCCC(=O)O.O=C(O)CCC(=O)OS(=O)(=O)O
InChIInChI=1S/C12H24O2.C4H6O7S/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;5-3(6)1-2-4(7)11-12(8,9)10/h2-11H2,1H3,(H,13,14);1-2H2,(H,5,6)(H,8,9,10)
InChIKeyMMNMBBYOXQEOFU-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.19
Rot. Bonds14

About dodecanoic acid;4-oxo-4-sulfooxybutanoic acid

dodecanoic acid;4-oxo-4-sulfooxybutanoic acid (PubChem CID 159609759) has the molecular formula C16H30O9S and a molecular weight of 398.47 g/mol. Its IUPAC name is dodecanoic acid;4-oxo-4-sulfooxybutanoic acid.

Molecular Properties

Compound Namedodecanoic acid;4-oxo-4-sulfooxybutanoic acid
PubChem CID159609759
Molecular FormulaC16H30O9S
Molecular Weight398.47 g/mol
Exact Mass398.16
IUPAC Namedodecanoic acid;4-oxo-4-sulfooxybutanoic acid
SMILESCCCCCCCCCCCC(=O)O.O=C(O)CCC(=O)OS(=O)(=O)O
InChIInChI=1S/C12H24O2.C4H6O7S/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;5-3(6)1-2-4(7)11-12(8,9)10/h2-11H2,1H3,(H,13,14);1-2H2,(H,5,6)(H,8,9,10)
InChIKeyMMNMBBYOXQEOFU-UHFFFAOYSA-N
XLogP3.19
TPSA155.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.19
H-Bond Donors ≤ 53
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'}

Analyze dodecanoic acid;4-oxo-4-sulfooxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

calcium;hydride;sulfo octadecanoate
CID 173018133
4-O-sulfo 1-O-tridecyl butanedioate
CID 87626037
octadecanoic acid;sulfuric acid;hydrochloride
CID 173286846
(1,3,5,7,9-13C5)hexadecanoic acid
CID 71309479
docosanoic acid;bis(tetracosanoic acid)
CID 161141504
hexatriacontanoic acid
CID 87094359
tetradecanoic acid
CID 88995416
henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096

Frequently Asked Questions

What is the IUPAC name of dodecanoic acid;4-oxo-4-sulfooxybutanoic acid?
The IUPAC name of dodecanoic acid;4-oxo-4-sulfooxybutanoic acid (CID 159609759) is dodecanoic acid;4-oxo-4-sulfooxybutanoic acid.
What is the SMILES notation for dodecanoic acid;4-oxo-4-sulfooxybutanoic acid?
The canonical SMILES for dodecanoic acid;4-oxo-4-sulfooxybutanoic acid is CCCCCCCCCCCC(=O)O.O=C(O)CCC(=O)OS(=O)(=O)O.
What is the InChIKey of dodecanoic acid;4-oxo-4-sulfooxybutanoic acid?
The InChIKey is MMNMBBYOXQEOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2.C4H6O7S/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;5-3(6)1-2-4(7)11-12(8,9)10/h2-11H2,1H3,(H,13,14);1-2H2,(H,5,6)(H,8,9,10).
What are the key properties of dodecanoic acid;4-oxo-4-sulfooxybutanoic acid?
dodecanoic acid;4-oxo-4-sulfooxybutanoic acid has a molecular weight of 398.47 g/mol, XLogP of 3.19, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanoic acid;4-oxo-4-sulfooxybutanoic acid is sourced from PubChem (CID 159609759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).