(6E,10E)-7,11,15-trimethyl-2-(phosphonomethyl)hexadeca-6,10,14-trienoic acid

C20H35O5P — CID 22404035

IUPAC(6E,10E)-7,11,15-trimethyl-2-(phosphonomethyl)hexadeca-6,10,14-trienoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCCC(CP(=O)(O)O)C(=O)O
InChIInChI=1S/C20H35O5P/c1-16(2)9-7-11-18(4)13-8-12-17(3)10-5-6-14-19(20(21)22)15-26(23,24)25/h9-10,13,19H,5-8,11-12,14-15H2,1-4H3,(H,21,22)(H2,23,24,25)/b17-10+,18-13+
InChIKeyYGSWRJHZTFKLOT-YAUBYZHOSA-N
MW386.47 g/mol
LogP5.45
Rot. Bonds13

About (6E,10E)-7,11,15-trimethyl-2-(phosphonomethyl)hexadeca-6,10,14-trienoic acid

(6E,10E)-7,11,15-trimethyl-2-(phosphonomethyl)hexadeca-6,10,14-trienoic acid (PubChem CID 22404035) has the molecular formula C20H35O5P and a molecular weight of 386.47 g/mol. Its IUPAC name is (6E,10E)-7,11,15-trimethyl-2-(phosphonomethyl)hexadeca-6,10,14-trienoic acid.

Molecular Properties

Compound Name(6E,10E)-7,11,15-trimethyl-2-(phosphonomethyl)hexadeca-6,10,14-trienoic acid
PubChem CID22404035
Molecular FormulaC20H35O5P
Molecular Weight386.47 g/mol
Exact Mass386.22
IUPAC Name(6E,10E)-7,11,15-trimethyl-2-(phosphonomethyl)hexadeca-6,10,14-trienoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCCC(CP(=O)(O)O)C(=O)O
InChIInChI=1S/C20H35O5P/c1-16(2)9-7-11-18(4)13-8-12-17(3)10-5-6-14-19(20(21)22)15-26(23,24)25/h9-10,13,19H,5-8,11-12,14-15H2,1-4H3,(H,21,22)(H2,23,24,25)/b17-10+,18-13+
InChIKeyYGSWRJHZTFKLOT-YAUBYZHOSA-N
XLogP5.45
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.47
LogP ≤ 55.45
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

5,9,13-trimethyl-2-(phosphonomethyl)tetradeca-4,8,12-trienoic acid
CID 54543904
[(5E,9E)-1-[hydroxy(methyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid
CID 10386617
5,9,13-trimethyl-2-phosphonotetradeca-4,8,12-trienoic acid
CID 54211421
(6,10-dimethyl-1-phosphonoundeca-5,9-dienyl)-formyl-dihydroxyphosphanium
CID 57322273
(2R)-3-phosphono-2-(3,7,11-trimethyldodeca-2,6,10-trienoylamino)propanoic acid
CID 54439907
acetic acid;5,9-dimethyldeca-4,8-dien-1-ol
CID 71328241
(4Z)-2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5,9-dimethyldeca-4,8-dienoic acid
CID 6476245
[hydroxy-[(4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienyl]phosphoryl]formic acid
CID 11824066
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphoric acid
CID 174586289
(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trienoic acid
CID 11076782
[1-[ethoxy(methyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid
CID 54550995
(5E)-2,6,10-trimethylundeca-5,9-dienoic acid
CID 10036589

Frequently Asked Questions

What is the IUPAC name of (6E,10E)-7,11,15-trimethyl-2-(phosphonomethyl)hexadeca-6,10,14-trienoic acid?
The IUPAC name of (6E,10E)-7,11,15-trimethyl-2-(phosphonomethyl)hexadeca-6,10,14-trienoic acid (CID 22404035) is (6E,10E)-7,11,15-trimethyl-2-(phosphonomethyl)hexadeca-6,10,14-trienoic acid.
What is the SMILES notation for (6E,10E)-7,11,15-trimethyl-2-(phosphonomethyl)hexadeca-6,10,14-trienoic acid?
The canonical SMILES for (6E,10E)-7,11,15-trimethyl-2-(phosphonomethyl)hexadeca-6,10,14-trienoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CCCC(CP(=O)(O)O)C(=O)O.
What is the InChIKey of (6E,10E)-7,11,15-trimethyl-2-(phosphonomethyl)hexadeca-6,10,14-trienoic acid?
The InChIKey is YGSWRJHZTFKLOT-YAUBYZHOSA-N. The full InChI is InChI=1S/C20H35O5P/c1-16(2)9-7-11-18(4)13-8-12-17(3)10-5-6-14-19(20(21)22)15-26(23,24)25/h9-10,13,19H,5-8,11-12,14-15H2,1-4H3,(H,21,22)(H2,23,24,25)/b17-10+,18-13+.
What are the key properties of (6E,10E)-7,11,15-trimethyl-2-(phosphonomethyl)hexadeca-6,10,14-trienoic acid?
(6E,10E)-7,11,15-trimethyl-2-(phosphonomethyl)hexadeca-6,10,14-trienoic acid has a molecular weight of 386.47 g/mol, XLogP of 5.45, 13 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,10E)-7,11,15-trimethyl-2-(phosphonomethyl)hexadeca-6,10,14-trienoic acid is sourced from PubChem (CID 22404035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).