[(2E,5E,8E)-3,9,13-trimethyl-6-(6-methylhept-5-en-2-yl)tetradeca-2,5,8,12-tetraenyl] dihydrogen phosphate

C25H43O4P — CID 101268225

IUPAC[(2E,5E,8E)-3,9,13-trimethyl-6-(6-methylhept-5-en-2-yl)tetradeca-2,5,8,12-tetraenyl] dihydrogen phosphate
SMILESCC(C)=CCC/C(C)=C/C/C(=C\C/C(C)=C/COP(=O)(O)O)C(C)CCC=C(C)C
InChIInChI=1S/C25H43O4P/c1-20(2)10-8-12-22(5)14-16-25(24(7)13-9-11-21(3)4)17-15-23(6)18-19-29-30(26,27)28/h10-11,14,17-18,24H,8-9,12-13,15-16,19H2,1-7H3,(H2,26,27,28)/b22-14+,23-18+,25-17+
InChIKeyBDMAYASBLVNUHL-AIBIJAIKSA-N
MW438.59 g/mol
LogP7.82
Rot. Bonds14

About [(2E,5E,8E)-3,9,13-trimethyl-6-(6-methylhept-5-en-2-yl)tetradeca-2,5,8,12-tetraenyl] dihydrogen phosphate

[(2E,5E,8E)-3,9,13-trimethyl-6-(6-methylhept-5-en-2-yl)tetradeca-2,5,8,12-tetraenyl] dihydrogen phosphate (PubChem CID 101268225) has the molecular formula C25H43O4P and a molecular weight of 438.59 g/mol. Its IUPAC name is [(2E,5E,8E)-3,9,13-trimethyl-6-(6-methylhept-5-en-2-yl)tetradeca-2,5,8,12-tetraenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2E,5E,8E)-3,9,13-trimethyl-6-(6-methylhept-5-en-2-yl)tetradeca-2,5,8,12-tetraenyl] dihydrogen phosphate
PubChem CID101268225
Molecular FormulaC25H43O4P
Molecular Weight438.59 g/mol
Exact Mass438.29
IUPAC Name[(2E,5E,8E)-3,9,13-trimethyl-6-(6-methylhept-5-en-2-yl)tetradeca-2,5,8,12-tetraenyl] dihydrogen phosphate
SMILESCC(C)=CCC/C(C)=C/C/C(=C\C/C(C)=C/COP(=O)(O)O)C(C)CCC=C(C)C
InChIInChI=1S/C25H43O4P/c1-20(2)10-8-12-22(5)14-16-25(24(7)13-9-11-21(3)4)17-15-23(6)18-19-29-30(26,27)28/h10-11,14,17-18,24H,8-9,12-13,15-16,19H2,1-7H3,(H2,26,27,28)/b22-14+,23-18+,25-17+
InChIKeyBDMAYASBLVNUHL-AIBIJAIKSA-N
XLogP7.82
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 57.82
H-Bond Donors ≤ 52
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

[(2Z,5Z,9E,12Z,16Z,20Z,24Z,28E,32E,36E)-3,6,10,13,17,21,25,29,33,37,41-undecamethyldotetraconta-2,5,9,12,16,20,24,28,32,36,40-undecaenyl] dihydrogen phosphate
CID 101483911
[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;3,7,11-trimethyldodeca-2,6,10-trienyl dihydrogen phosphate
CID 174760400
[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] dihydrogen phosphate
CID 11388871
[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;phosphoric acid
CID 174363137
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] dihydrogen phosphate
CID 10357552
[(6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z,46Z,50Z,54Z,58Z,62Z,66E,70E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75-nonadecamethylhexaheptaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74-octadecaenyl] dihydrogen phosphate
CID 91820439
[(6Z,10Z,14Z,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-6,10,14,18,22,26-hexaenyl] dihydrogen phosphate
CID 73427393
[(6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42E,46E)-3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-6,10,14,18,22,26,30,34,38,42,46,50-dodecaenyl] dihydrogen phosphate
CID 91819787
3,7,11-trimethyltrideca-2,6,10-trienyl dihydrogen phosphate
CID 161243603
tris[(2Z,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] phosphate
CID 122511254
phosphono [(2Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
CID 141397714
phosphono [(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] hydrogen phosphate
CID 5280700

Frequently Asked Questions

What is the IUPAC name of [(2E,5E,8E)-3,9,13-trimethyl-6-(6-methylhept-5-en-2-yl)tetradeca-2,5,8,12-tetraenyl] dihydrogen phosphate?
The IUPAC name of [(2E,5E,8E)-3,9,13-trimethyl-6-(6-methylhept-5-en-2-yl)tetradeca-2,5,8,12-tetraenyl] dihydrogen phosphate (CID 101268225) is [(2E,5E,8E)-3,9,13-trimethyl-6-(6-methylhept-5-en-2-yl)tetradeca-2,5,8,12-tetraenyl] dihydrogen phosphate.
What is the SMILES notation for [(2E,5E,8E)-3,9,13-trimethyl-6-(6-methylhept-5-en-2-yl)tetradeca-2,5,8,12-tetraenyl] dihydrogen phosphate?
The canonical SMILES for [(2E,5E,8E)-3,9,13-trimethyl-6-(6-methylhept-5-en-2-yl)tetradeca-2,5,8,12-tetraenyl] dihydrogen phosphate is CC(C)=CCC/C(C)=C/C/C(=C\C/C(C)=C/COP(=O)(O)O)C(C)CCC=C(C)C.
What is the InChIKey of [(2E,5E,8E)-3,9,13-trimethyl-6-(6-methylhept-5-en-2-yl)tetradeca-2,5,8,12-tetraenyl] dihydrogen phosphate?
The InChIKey is BDMAYASBLVNUHL-AIBIJAIKSA-N. The full InChI is InChI=1S/C25H43O4P/c1-20(2)10-8-12-22(5)14-16-25(24(7)13-9-11-21(3)4)17-15-23(6)18-19-29-30(26,27)28/h10-11,14,17-18,24H,8-9,12-13,15-16,19H2,1-7H3,(H2,26,27,28)/b22-14+,23-18+,25-17+.
What are the key properties of [(2E,5E,8E)-3,9,13-trimethyl-6-(6-methylhept-5-en-2-yl)tetradeca-2,5,8,12-tetraenyl] dihydrogen phosphate?
[(2E,5E,8E)-3,9,13-trimethyl-6-(6-methylhept-5-en-2-yl)tetradeca-2,5,8,12-tetraenyl] dihydrogen phosphate has a molecular weight of 438.59 g/mol, XLogP of 7.82, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,5E,8E)-3,9,13-trimethyl-6-(6-methylhept-5-en-2-yl)tetradeca-2,5,8,12-tetraenyl] dihydrogen phosphate is sourced from PubChem (CID 101268225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).