(13-methyl-12-oxotetradec-13-enyl) hydrogen sulfate

C15H28O5S — CID 102095699

IUPAC(13-methyl-12-oxotetradec-13-enyl) hydrogen sulfate
SMILESC=C(C)C(=O)CCCCCCCCCCCOS(=O)(=O)O
InChIInChI=1S/C15H28O5S/c1-14(2)15(16)12-10-8-6-4-3-5-7-9-11-13-20-21(17,18)19/h1,3-13H2,2H3,(H,17,18,19)
InChIKeyYKCONUOPWOGUMF-UHFFFAOYSA-N
MW320.45 g/mol
LogP3.85
Rot. Bonds14

About (13-methyl-12-oxotetradec-13-enyl) hydrogen sulfate

(13-methyl-12-oxotetradec-13-enyl) hydrogen sulfate (PubChem CID 102095699) has the molecular formula C15H28O5S and a molecular weight of 320.45 g/mol. Its IUPAC name is (13-methyl-12-oxotetradec-13-enyl) hydrogen sulfate.

Molecular Properties

Compound Name(13-methyl-12-oxotetradec-13-enyl) hydrogen sulfate
PubChem CID102095699
Molecular FormulaC15H28O5S
Molecular Weight320.45 g/mol
Exact Mass320.17
IUPAC Name(13-methyl-12-oxotetradec-13-enyl) hydrogen sulfate
SMILESC=C(C)C(=O)CCCCCCCCCCCOS(=O)(=O)O
InChIInChI=1S/C15H28O5S/c1-14(2)15(16)12-10-8-6-4-3-5-7-9-11-13-20-21(17,18)19/h1,3-13H2,2H3,(H,17,18,19)
InChIKeyYKCONUOPWOGUMF-UHFFFAOYSA-N
XLogP3.85
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (13-methyl-12-oxotetradec-13-enyl) hydrogen sulfate?
The IUPAC name of (13-methyl-12-oxotetradec-13-enyl) hydrogen sulfate (CID 102095699) is (13-methyl-12-oxotetradec-13-enyl) hydrogen sulfate.
What is the SMILES notation for (13-methyl-12-oxotetradec-13-enyl) hydrogen sulfate?
The canonical SMILES for (13-methyl-12-oxotetradec-13-enyl) hydrogen sulfate is C=C(C)C(=O)CCCCCCCCCCCOS(=O)(=O)O.
What is the InChIKey of (13-methyl-12-oxotetradec-13-enyl) hydrogen sulfate?
The InChIKey is YKCONUOPWOGUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O5S/c1-14(2)15(16)12-10-8-6-4-3-5-7-9-11-13-20-21(17,18)19/h1,3-13H2,2H3,(H,17,18,19).
What are the key properties of (13-methyl-12-oxotetradec-13-enyl) hydrogen sulfate?
(13-methyl-12-oxotetradec-13-enyl) hydrogen sulfate has a molecular weight of 320.45 g/mol, XLogP of 3.85, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13-methyl-12-oxotetradec-13-enyl) hydrogen sulfate is sourced from PubChem (CID 102095699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).