[(5E,9E)-6,10,14-trimethyl-1-phosphonopentadeca-5,9-dienyl]phosphonic acid

C18H36O6P2 — CID 19814146

IUPAC[(5E,9E)-6,10,14-trimethyl-1-phosphonopentadeca-5,9-dienyl]phosphonic acid
SMILESC/C(=C\CCCC(P(=O)(O)O)P(=O)(O)O)CC/C=C(\C)CCCC(C)C
InChIInChI=1S/C18H36O6P2/c1-15(2)9-7-11-17(4)13-8-12-16(3)10-5-6-14-18(25(19,20)21)26(22,23)24/h10,13,15,18H,5-9,11-12,14H2,1-4H3,(H2,19,20,21)(H2,22,23,24)/b16-10+,17-13+
InChIKeyVJOFOPFOWAPFKT-QKXOVSGLSA-N
MW410.43 g/mol
LogP5.34
Rot. Bonds13

About [(5E,9E)-6,10,14-trimethyl-1-phosphonopentadeca-5,9-dienyl]phosphonic acid

[(5E,9E)-6,10,14-trimethyl-1-phosphonopentadeca-5,9-dienyl]phosphonic acid (PubChem CID 19814146) has the molecular formula C18H36O6P2 and a molecular weight of 410.43 g/mol. Its IUPAC name is [(5E,9E)-6,10,14-trimethyl-1-phosphonopentadeca-5,9-dienyl]phosphonic acid.

Molecular Properties

Compound Name[(5E,9E)-6,10,14-trimethyl-1-phosphonopentadeca-5,9-dienyl]phosphonic acid
PubChem CID19814146
Molecular FormulaC18H36O6P2
Molecular Weight410.43 g/mol
Exact Mass410.20
IUPAC Name[(5E,9E)-6,10,14-trimethyl-1-phosphonopentadeca-5,9-dienyl]phosphonic acid
SMILESC/C(=C\CCCC(P(=O)(O)O)P(=O)(O)O)CC/C=C(\C)CCCC(C)C
InChIInChI=1S/C18H36O6P2/c1-15(2)9-7-11-17(4)13-8-12-16(3)10-5-6-14-18(25(19,20)21)26(22,23)24/h10,13,15,18H,5-9,11-12,14H2,1-4H3,(H2,19,20,21)(H2,22,23,24)/b16-10+,17-13+
InChIKeyVJOFOPFOWAPFKT-QKXOVSGLSA-N
XLogP5.34
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.43
LogP ≤ 55.34
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 [(5E,9E)-6,10,14-trimethyl-1-phosphonopentadeca-5,9-dienyl]phosphonic acid?
The IUPAC name of [(5E,9E)-6,10,14-trimethyl-1-phosphonopentadeca-5,9-dienyl]phosphonic acid (CID 19814146) is [(5E,9E)-6,10,14-trimethyl-1-phosphonopentadeca-5,9-dienyl]phosphonic acid.
What is the SMILES notation for [(5E,9E)-6,10,14-trimethyl-1-phosphonopentadeca-5,9-dienyl]phosphonic acid?
The canonical SMILES for [(5E,9E)-6,10,14-trimethyl-1-phosphonopentadeca-5,9-dienyl]phosphonic acid is C/C(=C\CCCC(P(=O)(O)O)P(=O)(O)O)CC/C=C(\C)CCCC(C)C.
What is the InChIKey of [(5E,9E)-6,10,14-trimethyl-1-phosphonopentadeca-5,9-dienyl]phosphonic acid?
The InChIKey is VJOFOPFOWAPFKT-QKXOVSGLSA-N. The full InChI is InChI=1S/C18H36O6P2/c1-15(2)9-7-11-17(4)13-8-12-16(3)10-5-6-14-18(25(19,20)21)26(22,23)24/h10,13,15,18H,5-9,11-12,14H2,1-4H3,(H2,19,20,21)(H2,22,23,24)/b16-10+,17-13+.
What are the key properties of [(5E,9E)-6,10,14-trimethyl-1-phosphonopentadeca-5,9-dienyl]phosphonic acid?
[(5E,9E)-6,10,14-trimethyl-1-phosphonopentadeca-5,9-dienyl]phosphonic acid has a molecular weight of 410.43 g/mol, XLogP of 5.34, 13 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E,9E)-6,10,14-trimethyl-1-phosphonopentadeca-5,9-dienyl]phosphonic acid is sourced from PubChem (CID 19814146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).