[(2E,6E,10Z)-3,7-dimethyl-11-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate

C20H30O7P2 — CID 23643117

IUPAC[(2E,6E,10Z)-3,7-dimethyl-11-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
SMILESC/C(=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O)c1ccccc1
InChIInChI=1S/C20H30O7P2/c1-17(11-8-12-19(3)20-13-5-4-6-14-20)9-7-10-18(2)15-16-26-29(24,25)27-28(21,22)23/h4-6,9,12-15H,7-8,10-11,16H2,1-3H3,(H,24,25)(H2,21,22,23)/b17-9+,18-15+,19-12-
InChIKeyPQDCVGQVBIHRDY-HKWLPTQPSA-N
MW444.40 g/mol
LogP5.77
Rot. Bonds12

About [(2E,6E,10Z)-3,7-dimethyl-11-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate

[(2E,6E,10Z)-3,7-dimethyl-11-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate (PubChem CID 23643117) has the molecular formula C20H30O7P2 and a molecular weight of 444.40 g/mol. Its IUPAC name is [(2E,6E,10Z)-3,7-dimethyl-11-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2E,6E,10Z)-3,7-dimethyl-11-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
PubChem CID23643117
Molecular FormulaC20H30O7P2
Molecular Weight444.40 g/mol
Exact Mass444.15
IUPAC Name[(2E,6E,10Z)-3,7-dimethyl-11-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
SMILESC/C(=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O)c1ccccc1
InChIInChI=1S/C20H30O7P2/c1-17(11-8-12-19(3)20-13-5-4-6-14-20)9-7-10-18(2)15-16-26-29(24,25)27-28(21,22)23/h4-6,9,12-15H,7-8,10-11,16H2,1-3H3,(H,24,25)(H2,21,22,23)/b17-9+,18-15+,19-12-
InChIKeyPQDCVGQVBIHRDY-HKWLPTQPSA-N
XLogP5.77
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.40
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2E,6E,10Z)-3,7-dimethyl-11-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate with MolForge

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Related Compounds

azane;[(2E,6E,10Z)-3,7-dimethyl-11-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
CID 23643116
azane;[(2Z,6E)-7,11-dimethyl-3-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
CID 23643215
[(2E,6E)-3,7-dimethyl-8-phenylsulfanylocta-2,6-dienyl] phosphono hydrogen phosphate
CID 123132253
[(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
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
[(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
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
[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenyl] phosphono hydrogen phosphate
CID 24892764
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
[(2E,6E)-8-[(3-benzoylbenzoyl)amino]-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate
CID 10347039

Frequently Asked Questions

What is the IUPAC name of [(2E,6E,10Z)-3,7-dimethyl-11-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate?
The IUPAC name of [(2E,6E,10Z)-3,7-dimethyl-11-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate (CID 23643117) is [(2E,6E,10Z)-3,7-dimethyl-11-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(2E,6E,10Z)-3,7-dimethyl-11-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate?
The canonical SMILES for [(2E,6E,10Z)-3,7-dimethyl-11-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate is C/C(=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O)c1ccccc1.
What is the InChIKey of [(2E,6E,10Z)-3,7-dimethyl-11-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate?
The InChIKey is PQDCVGQVBIHRDY-HKWLPTQPSA-N. The full InChI is InChI=1S/C20H30O7P2/c1-17(11-8-12-19(3)20-13-5-4-6-14-20)9-7-10-18(2)15-16-26-29(24,25)27-28(21,22)23/h4-6,9,12-15H,7-8,10-11,16H2,1-3H3,(H,24,25)(H2,21,22,23)/b17-9+,18-15+,19-12-.
What are the key properties of [(2E,6E,10Z)-3,7-dimethyl-11-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate?
[(2E,6E,10Z)-3,7-dimethyl-11-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate has a molecular weight of 444.40 g/mol, XLogP of 5.77, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E,10Z)-3,7-dimethyl-11-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate is sourced from PubChem (CID 23643117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).