3,7,11-trimethyltrideca-2,6,10-trienyl dihydrogen phosphate

C16H29O4P — CID 161243603

IUPAC3,7,11-trimethyltrideca-2,6,10-trienyl dihydrogen phosphate
SMILESCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)O
InChIInChI=1S/C16H29O4P/c1-5-14(2)8-6-9-15(3)10-7-11-16(4)12-13-20-21(17,18)19/h8,10,12H,5-7,9,11,13H2,1-4H3,(H2,17,18,19)
InChIKeyVAIKPYQLAYLHTC-UHFFFAOYSA-N
MW316.38 g/mol
LogP4.91
Rot. Bonds10

About 3,7,11-trimethyltrideca-2,6,10-trienyl dihydrogen phosphate

3,7,11-trimethyltrideca-2,6,10-trienyl dihydrogen phosphate (PubChem CID 161243603) has the molecular formula C16H29O4P and a molecular weight of 316.38 g/mol. Its IUPAC name is 3,7,11-trimethyltrideca-2,6,10-trienyl dihydrogen phosphate.

Molecular Properties

Compound Name3,7,11-trimethyltrideca-2,6,10-trienyl dihydrogen phosphate
PubChem CID161243603
Molecular FormulaC16H29O4P
Molecular Weight316.38 g/mol
Exact Mass316.18
IUPAC Name3,7,11-trimethyltrideca-2,6,10-trienyl dihydrogen phosphate
SMILESCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)O
InChIInChI=1S/C16H29O4P/c1-5-14(2)8-6-9-15(3)10-7-11-16(4)12-13-20-21(17,18)19/h8,10,12H,5-7,9,11,13H2,1-4H3,(H2,17,18,19)
InChIKeyVAIKPYQLAYLHTC-UHFFFAOYSA-N
XLogP4.91
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 54.91
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

[(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,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] dihydrogen phosphate
CID 10357552
[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;phosphoric acid
CID 174363137
[(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,6Z,10E,14E,18E,22Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl] phosphono hydrogen phosphate
CID 11320104
phosphono [(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
CID 11132720
phosphono [(2Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
CID 141397714
[(2E,6Z,10E,14E,18E,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl] phosphono hydrogen phosphate
CID 11285785
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
[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenyl] phosphono hydrogen phosphate
CID 24892764
3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaenyl phosphono hydrogen phosphate
CID 57250072

Frequently Asked Questions

What is the IUPAC name of 3,7,11-trimethyltrideca-2,6,10-trienyl dihydrogen phosphate?
The IUPAC name of 3,7,11-trimethyltrideca-2,6,10-trienyl dihydrogen phosphate (CID 161243603) is 3,7,11-trimethyltrideca-2,6,10-trienyl dihydrogen phosphate.
What is the SMILES notation for 3,7,11-trimethyltrideca-2,6,10-trienyl dihydrogen phosphate?
The canonical SMILES for 3,7,11-trimethyltrideca-2,6,10-trienyl dihydrogen phosphate is CCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)O.
What is the InChIKey of 3,7,11-trimethyltrideca-2,6,10-trienyl dihydrogen phosphate?
The InChIKey is VAIKPYQLAYLHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29O4P/c1-5-14(2)8-6-9-15(3)10-7-11-16(4)12-13-20-21(17,18)19/h8,10,12H,5-7,9,11,13H2,1-4H3,(H2,17,18,19).
What are the key properties of 3,7,11-trimethyltrideca-2,6,10-trienyl dihydrogen phosphate?
3,7,11-trimethyltrideca-2,6,10-trienyl dihydrogen phosphate has a molecular weight of 316.38 g/mol, XLogP of 4.91, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11-trimethyltrideca-2,6,10-trienyl dihydrogen phosphate is sourced from PubChem (CID 161243603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).