[(3E,7E)-1-[hydroxy(phosphonomethyl)phosphoryl]-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid

C17H33O8P3 — CID 10484367

IUPAC[(3E,7E)-1-[hydroxy(phosphonomethyl)phosphoryl]-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC(P(=O)(O)O)P(=O)(O)CP(=O)(O)O
InChIInChI=1S/C17H33O8P3/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-17(28(23,24)25)26(18,19)13-27(20,21)22/h7,9,11,17H,5-6,8,10,12-13H2,1-4H3,(H,18,19)(H2,20,21,22)(H2,23,24,25)/b15-9+,16-11+
InChIKeyHXJDZXIXQILRMM-XGGJEREUSA-N
MW458.37 g/mol
LogP4.71
Rot. Bonds12

About [(3E,7E)-1-[hydroxy(phosphonomethyl)phosphoryl]-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid

[(3E,7E)-1-[hydroxy(phosphonomethyl)phosphoryl]-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid (PubChem CID 10484367) has the molecular formula C17H33O8P3 and a molecular weight of 458.37 g/mol. Its IUPAC name is [(3E,7E)-1-[hydroxy(phosphonomethyl)phosphoryl]-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid.

Molecular Properties

Compound Name[(3E,7E)-1-[hydroxy(phosphonomethyl)phosphoryl]-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid
PubChem CID10484367
Molecular FormulaC17H33O8P3
Molecular Weight458.37 g/mol
Exact Mass458.14
IUPAC Name[(3E,7E)-1-[hydroxy(phosphonomethyl)phosphoryl]-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC(P(=O)(O)O)P(=O)(O)CP(=O)(O)O
InChIInChI=1S/C17H33O8P3/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-17(28(23,24)25)26(18,19)13-27(20,21)22/h7,9,11,17H,5-6,8,10,12-13H2,1-4H3,(H,18,19)(H2,20,21,22)(H2,23,24,25)/b15-9+,16-11+
InChIKeyHXJDZXIXQILRMM-XGGJEREUSA-N
XLogP4.71
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.37
LogP ≤ 54.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(5E,9E)-1-[hydroxy(methyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid
CID 10386617
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphoric acid
CID 174586289
5,9,13-trimethyl-2-phosphonotetradeca-4,8,12-trienoic acid
CID 54211421
(3E,7E)-4,8,12-trimethyl-1-phosphonotrideca-3,7,11-triene-1-sulfonic acid
CID 19705801
(6E,10E)-13,13-bis[di(propan-2-yloxy)phosphoryl]-2,6,10-trimethyltrideca-2,6,10-triene
CID 86750760
5,9,13-trimethyl-2-(phosphonomethyl)tetradeca-4,8,12-trienoic acid
CID 54543904
[(1R,2Z,6Z)-1-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]phosphonic acid
CID 125183305
(6E,10E,14E)-2,6,10,14,17-pentamethyloctadeca-2,6,10,14-tetraene
CID 140685405
(4,8-dimethyl-1-phosphononona-3,7-dienyl)-(hydroxymethyl)-oxophosphanium
CID 173340532
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphono dihydrogen phosphate
CID 173057958
(6E)-9-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-9-[methyl(propan-2-yloxy)phosphoryl]nona-2,6-diene
CID 134930416
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415

Frequently Asked Questions

What is the IUPAC name of [(3E,7E)-1-[hydroxy(phosphonomethyl)phosphoryl]-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid?
The IUPAC name of [(3E,7E)-1-[hydroxy(phosphonomethyl)phosphoryl]-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid (CID 10484367) is [(3E,7E)-1-[hydroxy(phosphonomethyl)phosphoryl]-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid.
What is the SMILES notation for [(3E,7E)-1-[hydroxy(phosphonomethyl)phosphoryl]-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid?
The canonical SMILES for [(3E,7E)-1-[hydroxy(phosphonomethyl)phosphoryl]-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(P(=O)(O)O)P(=O)(O)CP(=O)(O)O.
What is the InChIKey of [(3E,7E)-1-[hydroxy(phosphonomethyl)phosphoryl]-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid?
The InChIKey is HXJDZXIXQILRMM-XGGJEREUSA-N. The full InChI is InChI=1S/C17H33O8P3/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-17(28(23,24)25)26(18,19)13-27(20,21)22/h7,9,11,17H,5-6,8,10,12-13H2,1-4H3,(H,18,19)(H2,20,21,22)(H2,23,24,25)/b15-9+,16-11+.
What are the key properties of [(3E,7E)-1-[hydroxy(phosphonomethyl)phosphoryl]-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid?
[(3E,7E)-1-[hydroxy(phosphonomethyl)phosphoryl]-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid has a molecular weight of 458.37 g/mol, XLogP of 4.71, 12 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,7E)-1-[hydroxy(phosphonomethyl)phosphoryl]-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid is sourced from PubChem (CID 10484367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).