phosphonooxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphinic acid

C16H28O6P2 — CID 10022517

IUPACphosphonooxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphinic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/P(=O)(O)OP(=O)(O)O
InChIInChI=1S/C16H28O6P2/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-23(17,18)22-24(19,20)21/h7-8,10,12-13H,5-6,9,11H2,1-4H3,(H,17,18)(H2,19,20,21)/b13-7+,15-10+,16-12+
InChIKeyJRKGWBWCYBDLRE-YKXWRRLFSA-N
MW378.34 g/mol
LogP5.21
Rot. Bonds10

About phosphonooxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphinic acid

phosphonooxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphinic acid (PubChem CID 10022517) has the molecular formula C16H28O6P2 and a molecular weight of 378.34 g/mol. Its IUPAC name is phosphonooxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphinic acid.

Molecular Properties

Compound Namephosphonooxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphinic acid
PubChem CID10022517
Molecular FormulaC16H28O6P2
Molecular Weight378.34 g/mol
Exact Mass378.14
IUPAC Namephosphonooxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphinic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/P(=O)(O)OP(=O)(O)O
InChIInChI=1S/C16H28O6P2/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-23(17,18)22-24(19,20)21/h7-8,10,12-13H,5-6,9,11H2,1-4H3,(H,17,18)(H2,19,20,21)/b13-7+,15-10+,16-12+
InChIKeyJRKGWBWCYBDLRE-YKXWRRLFSA-N
XLogP5.21
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.34
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phosphonooxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphinic acid?
The IUPAC name of phosphonooxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphinic acid (CID 10022517) is phosphonooxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphinic acid.
What is the SMILES notation for phosphonooxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphinic acid?
The canonical SMILES for phosphonooxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphinic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/P(=O)(O)OP(=O)(O)O.
What is the InChIKey of phosphonooxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphinic acid?
The InChIKey is JRKGWBWCYBDLRE-YKXWRRLFSA-N. The full InChI is InChI=1S/C16H28O6P2/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-23(17,18)22-24(19,20)21/h7-8,10,12-13H,5-6,9,11H2,1-4H3,(H,17,18)(H2,19,20,21)/b13-7+,15-10+,16-12+.
What are the key properties of phosphonooxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphinic acid?
phosphonooxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphinic acid has a molecular weight of 378.34 g/mol, XLogP of 5.21, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phosphonooxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphinic acid is sourced from PubChem (CID 10022517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).