13-methyl-9-sulfooxytetradecanoic acid

C15H30O6S — CID 171121192

IUPAC13-methyl-9-sulfooxytetradecanoic acid
SMILESCC(C)CCCC(CCCCCCCC(=O)O)OS(=O)(=O)O
InChIInChI=1S/C15H30O6S/c1-13(2)9-8-11-14(21-22(18,19)20)10-6-4-3-5-7-12-15(16)17/h13-14H,3-12H2,1-2H3,(H,16,17)(H,18,19,20)
InChIKeyLOHIJOXSSYNSKH-UHFFFAOYSA-N
MW338.47 g/mol
LogP3.82
Rot. Bonds14

About 13-methyl-9-sulfooxytetradecanoic acid

13-methyl-9-sulfooxytetradecanoic acid (PubChem CID 171121192) has the molecular formula C15H30O6S and a molecular weight of 338.47 g/mol. Its IUPAC name is 13-methyl-9-sulfooxytetradecanoic acid.

Molecular Properties

Compound Name13-methyl-9-sulfooxytetradecanoic acid
PubChem CID171121192
Molecular FormulaC15H30O6S
Molecular Weight338.47 g/mol
Exact Mass338.18
IUPAC Name13-methyl-9-sulfooxytetradecanoic acid
SMILESCC(C)CCCC(CCCCCCCC(=O)O)OS(=O)(=O)O
InChIInChI=1S/C15H30O6S/c1-13(2)9-8-11-14(21-22(18,19)20)10-6-4-3-5-7-12-15(16)17/h13-14H,3-12H2,1-2H3,(H,16,17)(H,18,19,20)
InChIKeyLOHIJOXSSYNSKH-UHFFFAOYSA-N
XLogP3.82
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(14-hydroxy-2-methyltetradecan-6-yl) hydrogen sulfate
CID 153296853
16-methylheptadecanoic acid
CID 87200881
methoxymethane;16-methylheptadecanoic acid
CID 175921970
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
8-methylnonanoic acid;zinc
CID 175431403
azane;16-methylheptadecanoic acid
CID 161380406
iron;6-methylheptanoic acid;7-methyloctanoic acid
CID 56844011
11,15-dimethylhexadecanoic acid
CID 5282701
8,12-dimethyltridecanoic acid
CID 101005175
λ2-plumbane;6-methylheptanoic acid
CID 175289081
6-methylheptanoic acid;vanadium
CID 174623955
gadolinium;tris(6-methylheptanoic acid)
CID 176895771

Frequently Asked Questions

What is the IUPAC name of 13-methyl-9-sulfooxytetradecanoic acid?
The IUPAC name of 13-methyl-9-sulfooxytetradecanoic acid (CID 171121192) is 13-methyl-9-sulfooxytetradecanoic acid.
What is the SMILES notation for 13-methyl-9-sulfooxytetradecanoic acid?
The canonical SMILES for 13-methyl-9-sulfooxytetradecanoic acid is CC(C)CCCC(CCCCCCCC(=O)O)OS(=O)(=O)O.
What is the InChIKey of 13-methyl-9-sulfooxytetradecanoic acid?
The InChIKey is LOHIJOXSSYNSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O6S/c1-13(2)9-8-11-14(21-22(18,19)20)10-6-4-3-5-7-12-15(16)17/h13-14H,3-12H2,1-2H3,(H,16,17)(H,18,19,20).
What are the key properties of 13-methyl-9-sulfooxytetradecanoic acid?
13-methyl-9-sulfooxytetradecanoic acid has a molecular weight of 338.47 g/mol, XLogP of 3.82, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-9-sulfooxytetradecanoic acid is sourced from PubChem (CID 171121192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).