[(2E,6E)-2-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]phosphonic acid

C15H27O4P — CID 124559905

IUPAC[(2E,6E)-2-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]phosphonic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C(/O)CP(=O)(O)O
InChIInChI=1S/C15H27O4P/c1-12(2)7-5-8-13(3)9-6-10-14(4)15(16)11-20(17,18)19/h7,9,16H,5-6,8,10-11H2,1-4H3,(H2,17,18,19)/b13-9+,15-14+
InChIKeyACBOJOPFHNLMLX-BBXOWAOSSA-N
MW302.35 g/mol
LogP4.47
Rot. Bonds8

About [(2E,6E)-2-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]phosphonic acid

[(2E,6E)-2-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]phosphonic acid (PubChem CID 124559905) has the molecular formula C15H27O4P and a molecular weight of 302.35 g/mol. Its IUPAC name is [(2E,6E)-2-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]phosphonic acid.

Molecular Properties

Compound Name[(2E,6E)-2-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]phosphonic acid
PubChem CID124559905
Molecular FormulaC15H27O4P
Molecular Weight302.35 g/mol
Exact Mass302.16
IUPAC Name[(2E,6E)-2-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]phosphonic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C(/O)CP(=O)(O)O
InChIInChI=1S/C15H27O4P/c1-12(2)7-5-8-13(3)9-6-10-14(4)15(16)11-20(17,18)19/h7,9,16H,5-6,8,10-11H2,1-4H3,(H2,17,18,19)/b13-9+,15-14+
InChIKeyACBOJOPFHNLMLX-BBXOWAOSSA-N
XLogP4.47
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphoric acid
CID 174586289
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphono dihydrogen phosphate
CID 173057958
[(1R,2Z,6Z)-1-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]phosphonic acid
CID 125183305
5,9,13-trimethyl-2-phosphonotetradeca-4,8,12-trienoic acid
CID 54211421
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695
(6E)-7,11-dimethyl-3-methylidenedodeca-1,6,10-triene;phosphono dihydrogen phosphate
CID 90389130
carbon dioxide;(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 174737986
[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;3,7,11-trimethyldodeca-2,6,10-trienyl dihydrogen phosphate
CID 174760400

Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-2-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]phosphonic acid?
The IUPAC name of [(2E,6E)-2-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]phosphonic acid (CID 124559905) is [(2E,6E)-2-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]phosphonic acid.
What is the SMILES notation for [(2E,6E)-2-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]phosphonic acid?
The canonical SMILES for [(2E,6E)-2-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]phosphonic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C(/O)CP(=O)(O)O.
What is the InChIKey of [(2E,6E)-2-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]phosphonic acid?
The InChIKey is ACBOJOPFHNLMLX-BBXOWAOSSA-N. The full InChI is InChI=1S/C15H27O4P/c1-12(2)7-5-8-13(3)9-6-10-14(4)15(16)11-20(17,18)19/h7,9,16H,5-6,8,10-11H2,1-4H3,(H2,17,18,19)/b13-9+,15-14+.
What are the key properties of [(2E,6E)-2-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]phosphonic acid?
[(2E,6E)-2-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]phosphonic acid has a molecular weight of 302.35 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-2-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]phosphonic acid is sourced from PubChem (CID 124559905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).