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

C19H36O5P2 — CID 10386617

IUPAC[(5E,9E)-1-[hydroxy(methyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCCC(P(C)(=O)O)P(=O)(O)O
InChIInChI=1S/C19H36O5P2/c1-16(2)10-8-12-18(4)14-9-13-17(3)11-6-7-15-19(25(5,20)21)26(22,23)24/h10-11,14,19H,6-9,12-13,15H2,1-5H3,(H,20,21)(H2,22,23,24)/b17-11+,18-14+
InChIKeyIQXGZGUZEQQEHJ-CBXDKUCNSA-N
MW406.44 g/mol
LogP5.98
Rot. Bonds12

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

[(5E,9E)-1-[hydroxy(methyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid (PubChem CID 10386617) has the molecular formula C19H36O5P2 and a molecular weight of 406.44 g/mol. Its IUPAC name is [(5E,9E)-1-[hydroxy(methyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid.

Molecular Properties

Compound Name[(5E,9E)-1-[hydroxy(methyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid
PubChem CID10386617
Molecular FormulaC19H36O5P2
Molecular Weight406.44 g/mol
Exact Mass406.20
IUPAC Name[(5E,9E)-1-[hydroxy(methyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCCC(P(C)(=O)O)P(=O)(O)O
InChIInChI=1S/C19H36O5P2/c1-16(2)10-8-12-18(4)14-9-13-17(3)11-6-7-15-19(25(5,20)21)26(22,23)24/h10-11,14,19H,6-9,12-13,15H2,1-5H3,(H,20,21)(H2,22,23,24)/b17-11+,18-14+
InChIKeyIQXGZGUZEQQEHJ-CBXDKUCNSA-N
XLogP5.98
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.44
LogP ≤ 55.98
H-Bond Donors ≤ 53
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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Related Compounds

[1-[ethoxy(methyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid
CID 54550995
[(3E,7E)-1-[hydroxy(phosphonomethyl)phosphoryl]-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid
CID 10484367
(6E,10E)-7,11,15-trimethyl-2-(phosphonomethyl)hexadeca-6,10,14-trienoic acid
CID 22404035
(6,10-dimethyl-1-phosphonoundeca-5,9-dienyl)-formyl-dihydroxyphosphanium
CID 57322273
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphoric acid
CID 174586289
(6E,10E,15E)-2,6,10,16,20-pentamethylhenicosa-2,6,10,15,19-pentaene
CID 58662859
[(1R,2Z,6Z)-1-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]phosphonic acid
CID 125183305
(6E)-9-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-9-[methyl(propan-2-yloxy)phosphoryl]nona-2,6-diene
CID 134930416
[[(8E)-1-bis(trimethylsilyloxy)phosphoryl-9,13-dimethyltetradeca-8,12-dienyl]-trimethylsilyloxyphosphoryl]oxy-trimethylsilane
CID 11765041
(6E,10E)-13,13-bis[di(propan-2-yloxy)phosphoryl]-2,6,10-trimethyltrideca-2,6,10-triene
CID 86750760
(6-hydroxy-1-phosphonohept-5-enyl)phosphonic acid
CID 87165714
[hydroxy-[(4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienyl]phosphoryl]formic acid
CID 11824066

Frequently Asked Questions

What is the IUPAC name of [(5E,9E)-1-[hydroxy(methyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid?
The IUPAC name of [(5E,9E)-1-[hydroxy(methyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid (CID 10386617) is [(5E,9E)-1-[hydroxy(methyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid.
What is the SMILES notation for [(5E,9E)-1-[hydroxy(methyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid?
The canonical SMILES for [(5E,9E)-1-[hydroxy(methyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CCCC(P(C)(=O)O)P(=O)(O)O.
What is the InChIKey of [(5E,9E)-1-[hydroxy(methyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid?
The InChIKey is IQXGZGUZEQQEHJ-CBXDKUCNSA-N. The full InChI is InChI=1S/C19H36O5P2/c1-16(2)10-8-12-18(4)14-9-13-17(3)11-6-7-15-19(25(5,20)21)26(22,23)24/h10-11,14,19H,6-9,12-13,15H2,1-5H3,(H,20,21)(H2,22,23,24)/b17-11+,18-14+.
What are the key properties of [(5E,9E)-1-[hydroxy(methyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid?
[(5E,9E)-1-[hydroxy(methyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid has a molecular weight of 406.44 g/mol, XLogP of 5.98, 12 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E,9E)-1-[hydroxy(methyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid is sourced from PubChem (CID 10386617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).