[(3E,7E,11E)-4,8-dimethyltrideca-3,7,11-trienyl]sulfonylmethylphosphonic acid

C16H29O5PS — CID 102166255

IUPAC[(3E,7E,11E)-4,8-dimethyltrideca-3,7,11-trienyl]sulfonylmethylphosphonic acid
SMILESC/C=C/CC/C(C)=C/CC/C(C)=C/CCS(=O)(=O)CP(=O)(O)O
InChIInChI=1S/C16H29O5PS/c1-4-5-6-9-15(2)10-7-11-16(3)12-8-13-23(20,21)14-22(17,18)19/h4-5,10,12H,6-9,11,13-14H2,1-3H3,(H2,17,18,19)/b5-4+,15-10+,16-12+
InChIKeyAFENUPITMJJAJG-QLYCQYFZSA-N
MW364.44 g/mol
LogP3.96
Rot. Bonds11

About [(3E,7E,11E)-4,8-dimethyltrideca-3,7,11-trienyl]sulfonylmethylphosphonic acid

[(3E,7E,11E)-4,8-dimethyltrideca-3,7,11-trienyl]sulfonylmethylphosphonic acid (PubChem CID 102166255) has the molecular formula C16H29O5PS and a molecular weight of 364.44 g/mol. Its IUPAC name is [(3E,7E,11E)-4,8-dimethyltrideca-3,7,11-trienyl]sulfonylmethylphosphonic acid.

Molecular Properties

Compound Name[(3E,7E,11E)-4,8-dimethyltrideca-3,7,11-trienyl]sulfonylmethylphosphonic acid
PubChem CID102166255
Molecular FormulaC16H29O5PS
Molecular Weight364.44 g/mol
Exact Mass364.15
IUPAC Name[(3E,7E,11E)-4,8-dimethyltrideca-3,7,11-trienyl]sulfonylmethylphosphonic acid
SMILESC/C=C/CC/C(C)=C/CC/C(C)=C/CCS(=O)(=O)CP(=O)(O)O
InChIInChI=1S/C16H29O5PS/c1-4-5-6-9-15(2)10-7-11-16(3)12-8-13-23(20,21)14-22(17,18)19/h4-5,10,12H,6-9,11,13-14H2,1-3H3,(H2,17,18,19)/b5-4+,15-10+,16-12+
InChIKeyAFENUPITMJJAJG-QLYCQYFZSA-N
XLogP3.96
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3E,7E,11E)-4,8-dimethyltrideca-3,7,11-trienyl]sulfonylmethylphosphonic 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

(2E,6E,10E)-13-[di(propan-2-yloxy)phosphorylmethylsulfonyl]-6,10-dimethyltrideca-2,6,10-triene
CID 102166254
(2Z,6E,10E,14E,18E,22Z)-6,10,15,19-tetramethyltetracosa-2,6,10,14,18,22-hexaene
CID 102073218
(6E)-9-[di(propan-2-yloxy)phosphorylmethylsulfonyl]-2,6-dimethylnona-2,6-diene
CID 102166246
(2Z,6E,10E,14E,18Z)-2,18-dichloro-6,10,14-trimethylicosa-2,6,10,14,18-pentaene
CID 165392266
6,11-dimethyltrideca-2,6,10-triene
CID 139931040
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphoric acid
CID 174586289
3-methylocta-2,6-dien-1-ol
CID 57183202
(3E,7E)-4,8,12-trimethyl-1-phosphonotrideca-3,7,11-triene-1-sulfonic acid
CID 19705801
(11Z)-6,10-dimethyltrideca-2,6,11-triene
CID 91509510
(5E,9E,13E)-6,10,14-trimethyl-1-phosphonohexadeca-5,9,13-triene-1-sulfonic acid
CID 100914126
3-methyldodeca-2,6,10-trien-1-ol
CID 57126192
(5E,10E)-6-methyldodeca-5,10-dien-2-one
CID 21432644

Frequently Asked Questions

What is the IUPAC name of [(3E,7E,11E)-4,8-dimethyltrideca-3,7,11-trienyl]sulfonylmethylphosphonic acid?
The IUPAC name of [(3E,7E,11E)-4,8-dimethyltrideca-3,7,11-trienyl]sulfonylmethylphosphonic acid (CID 102166255) is [(3E,7E,11E)-4,8-dimethyltrideca-3,7,11-trienyl]sulfonylmethylphosphonic acid.
What is the SMILES notation for [(3E,7E,11E)-4,8-dimethyltrideca-3,7,11-trienyl]sulfonylmethylphosphonic acid?
The canonical SMILES for [(3E,7E,11E)-4,8-dimethyltrideca-3,7,11-trienyl]sulfonylmethylphosphonic acid is C/C=C/CC/C(C)=C/CC/C(C)=C/CCS(=O)(=O)CP(=O)(O)O.
What is the InChIKey of [(3E,7E,11E)-4,8-dimethyltrideca-3,7,11-trienyl]sulfonylmethylphosphonic acid?
The InChIKey is AFENUPITMJJAJG-QLYCQYFZSA-N. The full InChI is InChI=1S/C16H29O5PS/c1-4-5-6-9-15(2)10-7-11-16(3)12-8-13-23(20,21)14-22(17,18)19/h4-5,10,12H,6-9,11,13-14H2,1-3H3,(H2,17,18,19)/b5-4+,15-10+,16-12+.
What are the key properties of [(3E,7E,11E)-4,8-dimethyltrideca-3,7,11-trienyl]sulfonylmethylphosphonic acid?
[(3E,7E,11E)-4,8-dimethyltrideca-3,7,11-trienyl]sulfonylmethylphosphonic acid has a molecular weight of 364.44 g/mol, XLogP of 3.96, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,7E,11E)-4,8-dimethyltrideca-3,7,11-trienyl]sulfonylmethylphosphonic acid is sourced from PubChem (CID 102166255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).