8-methylsulfonylpentadeca-8,9-dienoic acid

C16H28O4S — CID 141253301

IUPAC8-methylsulfonylpentadeca-8,9-dienoic acid
SMILESCCCCCC=C=C(CCCCCCC(=O)O)S(C)(=O)=O
InChIInChI=1S/C16H28O4S/c1-3-4-5-6-9-12-15(21(2,19)20)13-10-7-8-11-14-16(17)18/h9H,3-8,10-11,13-14H2,1-2H3,(H,17,18)
InChIKeyLXNZSDOUSUBLJX-UHFFFAOYSA-N
MW316.46 g/mol
LogP4.08
Rot. Bonds12

About 8-methylsulfonylpentadeca-8,9-dienoic acid

8-methylsulfonylpentadeca-8,9-dienoic acid (PubChem CID 141253301) has the molecular formula C16H28O4S and a molecular weight of 316.46 g/mol. Its IUPAC name is 8-methylsulfonylpentadeca-8,9-dienoic acid.

Molecular Properties

Compound Name8-methylsulfonylpentadeca-8,9-dienoic acid
PubChem CID141253301
Molecular FormulaC16H28O4S
Molecular Weight316.46 g/mol
Exact Mass316.17
IUPAC Name8-methylsulfonylpentadeca-8,9-dienoic acid
SMILESCCCCCC=C=C(CCCCCCC(=O)O)S(C)(=O)=O
InChIInChI=1S/C16H28O4S/c1-3-4-5-6-9-12-15(21(2,19)20)13-10-7-8-11-14-16(17)18/h9H,3-8,10-11,13-14H2,1-2H3,(H,17,18)
InChIKeyLXNZSDOUSUBLJX-UHFFFAOYSA-N
XLogP4.08
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

decanoic acid;propane
CID 161171156
tetrakis(hexadecanoic acid);propane
CID 158436258
dilithium;hydride;(Z)-octadec-9-enoic acid
CID 174491446
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;(Z)-octadec-9-enoic acid;octanoic acid
CID 160959811
(Z)-henicos-10-enoic acid
CID 171117696
(E)-hexadec-8-enoic acid
CID 6430788
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046

Frequently Asked Questions

What is the IUPAC name of 8-methylsulfonylpentadeca-8,9-dienoic acid?
The IUPAC name of 8-methylsulfonylpentadeca-8,9-dienoic acid (CID 141253301) is 8-methylsulfonylpentadeca-8,9-dienoic acid.
What is the SMILES notation for 8-methylsulfonylpentadeca-8,9-dienoic acid?
The canonical SMILES for 8-methylsulfonylpentadeca-8,9-dienoic acid is CCCCCC=C=C(CCCCCCC(=O)O)S(C)(=O)=O.
What is the InChIKey of 8-methylsulfonylpentadeca-8,9-dienoic acid?
The InChIKey is LXNZSDOUSUBLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4S/c1-3-4-5-6-9-12-15(21(2,19)20)13-10-7-8-11-14-16(17)18/h9H,3-8,10-11,13-14H2,1-2H3,(H,17,18).
What are the key properties of 8-methylsulfonylpentadeca-8,9-dienoic acid?
8-methylsulfonylpentadeca-8,9-dienoic acid has a molecular weight of 316.46 g/mol, XLogP of 4.08, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylsulfonylpentadeca-8,9-dienoic acid is sourced from PubChem (CID 141253301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).