[(8E,12E)-9,13,17-trimethyl-1-phosphonooctadeca-8,12,16-trienyl]phosphonic acid

C21H40O6P2 — CID 11744476

IUPAC[(8E,12E)-9,13,17-trimethyl-1-phosphonooctadeca-8,12,16-trienyl]phosphonic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCCCCCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C21H40O6P2/c1-18(2)12-10-14-20(4)16-11-15-19(3)13-8-6-5-7-9-17-21(28(22,23)24)29(25,26)27/h12-13,16,21H,5-11,14-15,17H2,1-4H3,(H2,22,23,24)(H2,25,26,27)/b19-13+,20-16+
InChIKeyJZKYRYHDRAPIEL-ZMLAXJCCSA-N
MW450.49 g/mol
LogP6.43
Rot. Bonds15

About [(8E,12E)-9,13,17-trimethyl-1-phosphonooctadeca-8,12,16-trienyl]phosphonic acid

[(8E,12E)-9,13,17-trimethyl-1-phosphonooctadeca-8,12,16-trienyl]phosphonic acid (PubChem CID 11744476) has the molecular formula C21H40O6P2 and a molecular weight of 450.49 g/mol. Its IUPAC name is [(8E,12E)-9,13,17-trimethyl-1-phosphonooctadeca-8,12,16-trienyl]phosphonic acid.

Molecular Properties

Compound Name[(8E,12E)-9,13,17-trimethyl-1-phosphonooctadeca-8,12,16-trienyl]phosphonic acid
PubChem CID11744476
Molecular FormulaC21H40O6P2
Molecular Weight450.49 g/mol
Exact Mass450.23
IUPAC Name[(8E,12E)-9,13,17-trimethyl-1-phosphonooctadeca-8,12,16-trienyl]phosphonic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCCCCCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C21H40O6P2/c1-18(2)12-10-14-20(4)16-11-15-19(3)13-8-6-5-7-9-17-21(28(22,23)24)29(25,26)27/h12-13,16,21H,5-11,14-15,17H2,1-4H3,(H2,22,23,24)(H2,25,26,27)/b19-13+,20-16+
InChIKeyJZKYRYHDRAPIEL-ZMLAXJCCSA-N
XLogP6.43
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 56.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(8E,12E)-9,13,17-trimethyl-1-phosphonooctadeca-8,12,16-trienyl]phosphonic acid?
The IUPAC name of [(8E,12E)-9,13,17-trimethyl-1-phosphonooctadeca-8,12,16-trienyl]phosphonic acid (CID 11744476) is [(8E,12E)-9,13,17-trimethyl-1-phosphonooctadeca-8,12,16-trienyl]phosphonic acid.
What is the SMILES notation for [(8E,12E)-9,13,17-trimethyl-1-phosphonooctadeca-8,12,16-trienyl]phosphonic acid?
The canonical SMILES for [(8E,12E)-9,13,17-trimethyl-1-phosphonooctadeca-8,12,16-trienyl]phosphonic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CCCCCCC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [(8E,12E)-9,13,17-trimethyl-1-phosphonooctadeca-8,12,16-trienyl]phosphonic acid?
The InChIKey is JZKYRYHDRAPIEL-ZMLAXJCCSA-N. The full InChI is InChI=1S/C21H40O6P2/c1-18(2)12-10-14-20(4)16-11-15-19(3)13-8-6-5-7-9-17-21(28(22,23)24)29(25,26)27/h12-13,16,21H,5-11,14-15,17H2,1-4H3,(H2,22,23,24)(H2,25,26,27)/b19-13+,20-16+.
What are the key properties of [(8E,12E)-9,13,17-trimethyl-1-phosphonooctadeca-8,12,16-trienyl]phosphonic acid?
[(8E,12E)-9,13,17-trimethyl-1-phosphonooctadeca-8,12,16-trienyl]phosphonic acid has a molecular weight of 450.49 g/mol, XLogP of 6.43, 15 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(8E,12E)-9,13,17-trimethyl-1-phosphonooctadeca-8,12,16-trienyl]phosphonic acid is sourced from PubChem (CID 11744476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).