methyl [(2E,5E,7E)-4,8,12-trimethyltrideca-2,5,7,11-tetraenyl] hydrogen phosphate

C17H29O4P — CID 140602252

IUPACmethyl [(2E,5E,7E)-4,8,12-trimethyltrideca-2,5,7,11-tetraenyl] hydrogen phosphate
SMILESCOP(=O)(O)OC/C=C/C(C)/C=C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C17H29O4P/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-21-22(18,19)20-5/h7-9,11-13,17H,6,10,14H2,1-5H3,(H,18,19)/b12-7+,13-8+,16-11+
InChIKeyYNZGZIAQFHJQAF-IHUSDUBKSA-N
MW328.39 g/mol
LogP5.19
Rot. Bonds10

About methyl [(2E,5E,7E)-4,8,12-trimethyltrideca-2,5,7,11-tetraenyl] hydrogen phosphate

methyl [(2E,5E,7E)-4,8,12-trimethyltrideca-2,5,7,11-tetraenyl] hydrogen phosphate (PubChem CID 140602252) has the molecular formula C17H29O4P and a molecular weight of 328.39 g/mol. Its IUPAC name is methyl [(2E,5E,7E)-4,8,12-trimethyltrideca-2,5,7,11-tetraenyl] hydrogen phosphate.

Molecular Properties

Compound Namemethyl [(2E,5E,7E)-4,8,12-trimethyltrideca-2,5,7,11-tetraenyl] hydrogen phosphate
PubChem CID140602252
Molecular FormulaC17H29O4P
Molecular Weight328.39 g/mol
Exact Mass328.18
IUPAC Namemethyl [(2E,5E,7E)-4,8,12-trimethyltrideca-2,5,7,11-tetraenyl] hydrogen phosphate
SMILESCOP(=O)(O)OC/C=C/C(C)/C=C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C17H29O4P/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-21-22(18,19)20-5/h7-9,11-13,17H,6,10,14H2,1-5H3,(H,18,19)/b12-7+,13-8+,16-11+
InChIKeyYNZGZIAQFHJQAF-IHUSDUBKSA-N
XLogP5.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.39
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,7,11-trimethyldodeca-4,6,10-trien-2-one
CID 91406530
2,6,10,11-tetramethyldodeca-2,6,8-triene
CID 123796118
[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl] dihydrogen phosphate
CID 140509369
[(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
[(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] dimethyl phosphate
CID 12949387
[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] phosphono hydrogen phosphate
CID 5462210
[(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
[(2E)-3,7-dimethylocta-2,6-dienyl] phosphonooxy hydrogen phosphate
CID 135057363
phosphono [(2Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
CID 141397714

Frequently Asked Questions

What is the IUPAC name of methyl [(2E,5E,7E)-4,8,12-trimethyltrideca-2,5,7,11-tetraenyl] hydrogen phosphate?
The IUPAC name of methyl [(2E,5E,7E)-4,8,12-trimethyltrideca-2,5,7,11-tetraenyl] hydrogen phosphate (CID 140602252) is methyl [(2E,5E,7E)-4,8,12-trimethyltrideca-2,5,7,11-tetraenyl] hydrogen phosphate.
What is the SMILES notation for methyl [(2E,5E,7E)-4,8,12-trimethyltrideca-2,5,7,11-tetraenyl] hydrogen phosphate?
The canonical SMILES for methyl [(2E,5E,7E)-4,8,12-trimethyltrideca-2,5,7,11-tetraenyl] hydrogen phosphate is COP(=O)(O)OC/C=C/C(C)/C=C/C=C(\C)CCC=C(C)C.
What is the InChIKey of methyl [(2E,5E,7E)-4,8,12-trimethyltrideca-2,5,7,11-tetraenyl] hydrogen phosphate?
The InChIKey is YNZGZIAQFHJQAF-IHUSDUBKSA-N. The full InChI is InChI=1S/C17H29O4P/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-21-22(18,19)20-5/h7-9,11-13,17H,6,10,14H2,1-5H3,(H,18,19)/b12-7+,13-8+,16-11+.
What are the key properties of methyl [(2E,5E,7E)-4,8,12-trimethyltrideca-2,5,7,11-tetraenyl] hydrogen phosphate?
methyl [(2E,5E,7E)-4,8,12-trimethyltrideca-2,5,7,11-tetraenyl] hydrogen phosphate has a molecular weight of 328.39 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(2E,5E,7E)-4,8,12-trimethyltrideca-2,5,7,11-tetraenyl] hydrogen phosphate is sourced from PubChem (CID 140602252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).