5,9,13-trimethyl-2-(phosphonomethyl)tetradeca-4,8,12-trienoic acid

C18H31O5P — CID 54543904

IUPAC5,9,13-trimethyl-2-(phosphonomethyl)tetradeca-4,8,12-trienoic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCC(CP(=O)(O)O)C(=O)O
InChIInChI=1S/C18H31O5P/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-17(18(19)20)13-24(21,22)23/h7,9,11,17H,5-6,8,10,12-13H2,1-4H3,(H,19,20)(H2,21,22,23)
InChIKeyZFEVGIIKNZJTPJ-UHFFFAOYSA-N
MW358.42 g/mol
LogP4.67
Rot. Bonds11

About 5,9,13-trimethyl-2-(phosphonomethyl)tetradeca-4,8,12-trienoic acid

5,9,13-trimethyl-2-(phosphonomethyl)tetradeca-4,8,12-trienoic acid (PubChem CID 54543904) has the molecular formula C18H31O5P and a molecular weight of 358.42 g/mol. Its IUPAC name is 5,9,13-trimethyl-2-(phosphonomethyl)tetradeca-4,8,12-trienoic acid.

Molecular Properties

Compound Name5,9,13-trimethyl-2-(phosphonomethyl)tetradeca-4,8,12-trienoic acid
PubChem CID54543904
Molecular FormulaC18H31O5P
Molecular Weight358.42 g/mol
Exact Mass358.19
IUPAC Name5,9,13-trimethyl-2-(phosphonomethyl)tetradeca-4,8,12-trienoic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCC(CP(=O)(O)O)C(=O)O
InChIInChI=1S/C18H31O5P/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-17(18(19)20)13-24(21,22)23/h7,9,11,17H,5-6,8,10,12-13H2,1-4H3,(H,19,20)(H2,21,22,23)
InChIKeyZFEVGIIKNZJTPJ-UHFFFAOYSA-N
XLogP4.67
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6E,10E)-7,11,15-trimethyl-2-(phosphonomethyl)hexadeca-6,10,14-trienoic acid
CID 22404035
(4Z)-2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5,9-dimethyldeca-4,8-dienoic acid
CID 6476245
5,9,13-trimethyl-2-phosphonotetradeca-4,8,12-trienoic acid
CID 54211421
5,9,13-trimethyl-2-(2,6,10-trimethylundeca-1,5,9-trienyl)tetradeca-4,8,12-trienoic acid
CID 54509422
(2R)-3-phosphono-2-(3,7,11-trimethyldodeca-2,6,10-trienoylamino)propanoic acid
CID 54439907
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphoric acid
CID 174586289
2-hydroxy-5,9-dimethyldeca-4,8-dienoic acid
CID 173203738
7,11,15-trimethyl-2-phosphonohexadeca-4,6,10,14-tetraenoic acid
CID 54030979
(4E,6E,10E)-7,11,15-trimethyl-2-phosphonohexadeca-4,6,10,14-tetraenoic acid
CID 19382818
(3E,7E)-4,8,12-trimethyl-1-phosphonotrideca-3,7,11-triene-1-sulfonic acid
CID 19705801
[(3E,7E)-1-[hydroxy(phosphonomethyl)phosphoryl]-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid
CID 10484367
[(1R,2Z,6Z)-1-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]phosphonic acid
CID 125183305

Frequently Asked Questions

What is the IUPAC name of 5,9,13-trimethyl-2-(phosphonomethyl)tetradeca-4,8,12-trienoic acid?
The IUPAC name of 5,9,13-trimethyl-2-(phosphonomethyl)tetradeca-4,8,12-trienoic acid (CID 54543904) is 5,9,13-trimethyl-2-(phosphonomethyl)tetradeca-4,8,12-trienoic acid.
What is the SMILES notation for 5,9,13-trimethyl-2-(phosphonomethyl)tetradeca-4,8,12-trienoic acid?
The canonical SMILES for 5,9,13-trimethyl-2-(phosphonomethyl)tetradeca-4,8,12-trienoic acid is CC(C)=CCCC(C)=CCCC(C)=CCC(CP(=O)(O)O)C(=O)O.
What is the InChIKey of 5,9,13-trimethyl-2-(phosphonomethyl)tetradeca-4,8,12-trienoic acid?
The InChIKey is ZFEVGIIKNZJTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31O5P/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-17(18(19)20)13-24(21,22)23/h7,9,11,17H,5-6,8,10,12-13H2,1-4H3,(H,19,20)(H2,21,22,23).
What are the key properties of 5,9,13-trimethyl-2-(phosphonomethyl)tetradeca-4,8,12-trienoic acid?
5,9,13-trimethyl-2-(phosphonomethyl)tetradeca-4,8,12-trienoic acid has a molecular weight of 358.42 g/mol, XLogP of 4.67, 11 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9,13-trimethyl-2-(phosphonomethyl)tetradeca-4,8,12-trienoic acid is sourced from PubChem (CID 54543904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).