(E)-7,8-dimethylpentadec-7-ene-1-sulfinic acid

C17H34O2S — CID 89282137

IUPAC(E)-7,8-dimethylpentadec-7-ene-1-sulfinic acid
SMILESCCCCCCC/C(C)=C(\C)CCCCCCS(=O)O
InChIInChI=1S/C17H34O2S/c1-4-5-6-7-10-13-16(2)17(3)14-11-8-9-12-15-20(18)19/h4-15H2,1-3H3,(H,18,19)/b17-16+
InChIKeyMTJJPCXBVOCGSL-WUKNDPDISA-N
MW302.52 g/mol
LogP5.86
Rot. Bonds13

About (E)-7,8-dimethylpentadec-7-ene-1-sulfinic acid

(E)-7,8-dimethylpentadec-7-ene-1-sulfinic acid (PubChem CID 89282137) has the molecular formula C17H34O2S and a molecular weight of 302.52 g/mol. Its IUPAC name is (E)-7,8-dimethylpentadec-7-ene-1-sulfinic acid.

Molecular Properties

Compound Name(E)-7,8-dimethylpentadec-7-ene-1-sulfinic acid
PubChem CID89282137
Molecular FormulaC17H34O2S
Molecular Weight302.52 g/mol
Exact Mass302.23
IUPAC Name(E)-7,8-dimethylpentadec-7-ene-1-sulfinic acid
SMILESCCCCCCC/C(C)=C(\C)CCCCCCS(=O)O
InChIInChI=1S/C17H34O2S/c1-4-5-6-7-10-13-16(2)17(3)14-11-8-9-12-15-20(18)19/h4-15H2,1-3H3,(H,18,19)/b17-16+
InChIKeyMTJJPCXBVOCGSL-WUKNDPDISA-N
XLogP5.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.52
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-7,8-dimethylpentadec-7-ene-1-sulfinic acid?
The IUPAC name of (E)-7,8-dimethylpentadec-7-ene-1-sulfinic acid (CID 89282137) is (E)-7,8-dimethylpentadec-7-ene-1-sulfinic acid.
What is the SMILES notation for (E)-7,8-dimethylpentadec-7-ene-1-sulfinic acid?
The canonical SMILES for (E)-7,8-dimethylpentadec-7-ene-1-sulfinic acid is CCCCCCC/C(C)=C(\C)CCCCCCS(=O)O.
What is the InChIKey of (E)-7,8-dimethylpentadec-7-ene-1-sulfinic acid?
The InChIKey is MTJJPCXBVOCGSL-WUKNDPDISA-N. The full InChI is InChI=1S/C17H34O2S/c1-4-5-6-7-10-13-16(2)17(3)14-11-8-9-12-15-20(18)19/h4-15H2,1-3H3,(H,18,19)/b17-16+.
What are the key properties of (E)-7,8-dimethylpentadec-7-ene-1-sulfinic acid?
(E)-7,8-dimethylpentadec-7-ene-1-sulfinic acid has a molecular weight of 302.52 g/mol, XLogP of 5.86, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7,8-dimethylpentadec-7-ene-1-sulfinic acid is sourced from PubChem (CID 89282137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).