[(5E,9E)-1-[hydroxy(methoxymethyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid

C20H38O6P2 — CID 10003142

IUPAC[(5E,9E)-1-[hydroxy(methoxymethyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid
SMILESCOCP(=O)(O)C(CCC/C=C(\C)CC/C=C(\C)CCC=C(C)C)P(=O)(O)O
InChIInChI=1S/C20H38O6P2/c1-17(2)10-8-12-19(4)14-9-13-18(3)11-6-7-15-20(28(23,24)25)27(21,22)16-26-5/h10-11,14,20H,6-9,12-13,15-16H2,1-5H3,(H,21,22)(H2,23,24,25)/b18-11+,19-14+
InChIKeyPLYWNJNFYQHMNE-MMOYSQFZSA-N
MW436.47 g/mol
LogP5.95
Rot. Bonds14

About [(5E,9E)-1-[hydroxy(methoxymethyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid

[(5E,9E)-1-[hydroxy(methoxymethyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid (PubChem CID 10003142) has the molecular formula C20H38O6P2 and a molecular weight of 436.47 g/mol. Its IUPAC name is [(5E,9E)-1-[hydroxy(methoxymethyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid.

Molecular Properties

Compound Name[(5E,9E)-1-[hydroxy(methoxymethyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid
PubChem CID10003142
Molecular FormulaC20H38O6P2
Molecular Weight436.47 g/mol
Exact Mass436.21
IUPAC Name[(5E,9E)-1-[hydroxy(methoxymethyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid
SMILESCOCP(=O)(O)C(CCC/C=C(\C)CC/C=C(\C)CCC=C(C)C)P(=O)(O)O
InChIInChI=1S/C20H38O6P2/c1-17(2)10-8-12-19(4)14-9-13-18(3)11-6-7-15-20(28(23,24)25)27(21,22)16-26-5/h10-11,14,20H,6-9,12-13,15-16H2,1-5H3,(H,21,22)(H2,23,24,25)/b18-11+,19-14+
InChIKeyPLYWNJNFYQHMNE-MMOYSQFZSA-N
XLogP5.95
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.47
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-1-[hydroxy(methoxymethyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid?
The IUPAC name of [(5E,9E)-1-[hydroxy(methoxymethyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid (CID 10003142) is [(5E,9E)-1-[hydroxy(methoxymethyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid.
What is the SMILES notation for [(5E,9E)-1-[hydroxy(methoxymethyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid?
The canonical SMILES for [(5E,9E)-1-[hydroxy(methoxymethyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid is COCP(=O)(O)C(CCC/C=C(\C)CC/C=C(\C)CCC=C(C)C)P(=O)(O)O.
What is the InChIKey of [(5E,9E)-1-[hydroxy(methoxymethyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid?
The InChIKey is PLYWNJNFYQHMNE-MMOYSQFZSA-N. The full InChI is InChI=1S/C20H38O6P2/c1-17(2)10-8-12-19(4)14-9-13-18(3)11-6-7-15-20(28(23,24)25)27(21,22)16-26-5/h10-11,14,20H,6-9,12-13,15-16H2,1-5H3,(H,21,22)(H2,23,24,25)/b18-11+,19-14+.
What are the key properties of [(5E,9E)-1-[hydroxy(methoxymethyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid?
[(5E,9E)-1-[hydroxy(methoxymethyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid has a molecular weight of 436.47 g/mol, XLogP of 5.95, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E,9E)-1-[hydroxy(methoxymethyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid is sourced from PubChem (CID 10003142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).