[oxido-[(2E,10E)-3,7,11,15-tetramethylhexadeca-2,10,14-trienoxy]phosphoryl] phosphate

C20H35O7P2-3 — CID 25244491

IUPAC[oxido-[(2E,10E)-3,7,11,15-tetramethylhexadeca-2,10,14-trienoxy]phosphoryl] phosphate
SMILESCC(C)=CCC/C(C)=C/CCC(C)CCC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-]
InChIInChI=1S/C20H38O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,15,19H,6-8,10,12-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,20-15+
InChIKeyYJGANOFPASCZBK-VPMBNJIQSA-K
MW449.44 g/mol
LogP4.54
Rot. Bonds15

About [oxido-[(2E,10E)-3,7,11,15-tetramethylhexadeca-2,10,14-trienoxy]phosphoryl] phosphate

[oxido-[(2E,10E)-3,7,11,15-tetramethylhexadeca-2,10,14-trienoxy]phosphoryl] phosphate (PubChem CID 25244491) has the molecular formula C20H35O7P2-3 and a molecular weight of 449.44 g/mol. Its IUPAC name is [oxido-[(2E,10E)-3,7,11,15-tetramethylhexadeca-2,10,14-trienoxy]phosphoryl] phosphate.

Molecular Properties

Compound Name[oxido-[(2E,10E)-3,7,11,15-tetramethylhexadeca-2,10,14-trienoxy]phosphoryl] phosphate
PubChem CID25244491
Molecular FormulaC20H35O7P2-3
Molecular Weight449.44 g/mol
Exact Mass449.19
IUPAC Name[oxido-[(2E,10E)-3,7,11,15-tetramethylhexadeca-2,10,14-trienoxy]phosphoryl] phosphate
SMILESCC(C)=CCC/C(C)=C/CCC(C)CCC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-]
InChIInChI=1S/C20H38O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,15,19H,6-8,10,12-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,20-15+
InChIKeyYJGANOFPASCZBK-VPMBNJIQSA-K
XLogP4.54
TPSA121.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3,7,11,15-tetramethylhexadec-2-en-1-yl diphosphate
CID 5280787
Phytyl diphosphate(3-)
CID 71728454
Phytyl diphosphate
CID 14556929
Phytyl phosphate
CID 25245114
Phytyl monophosphate
CID 25245113
Tuberculosinyl diphosphate
CID 24883451
phosphono [(E)-3,7,11-trimethyldodec-2-enyl] hydrogen phosphate
CID 66545763
[(2Z,6E)-3-tert-butyl-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
CID 10025359
[(2Z,6E)-7,11-dimethyl-3-propan-2-yldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
CID 10386837
[(2E,6E)-7,11-dimethyl-3-propyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
CID 44294487
[(2Z,6E)-3-cyclopentyl-7,11-dimethyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
CID 44294509
[(2Z,6E)-7,11-dimethyl-3-(2-methylpropyl)dodeca-2,6,10-trienyl] phosphono hydrogen phosphate
CID 44294641

Frequently Asked Questions

What is the IUPAC name of [oxido-[(2E,10E)-3,7,11,15-tetramethylhexadeca-2,10,14-trienoxy]phosphoryl] phosphate?
The IUPAC name of [oxido-[(2E,10E)-3,7,11,15-tetramethylhexadeca-2,10,14-trienoxy]phosphoryl] phosphate (CID 25244491) is [oxido-[(2E,10E)-3,7,11,15-tetramethylhexadeca-2,10,14-trienoxy]phosphoryl] phosphate.
What is the SMILES notation for [oxido-[(2E,10E)-3,7,11,15-tetramethylhexadeca-2,10,14-trienoxy]phosphoryl] phosphate?
The canonical SMILES for [oxido-[(2E,10E)-3,7,11,15-tetramethylhexadeca-2,10,14-trienoxy]phosphoryl] phosphate is CC(C)=CCC/C(C)=C/CCC(C)CCC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-].
What is the InChIKey of [oxido-[(2E,10E)-3,7,11,15-tetramethylhexadeca-2,10,14-trienoxy]phosphoryl] phosphate?
The InChIKey is YJGANOFPASCZBK-VPMBNJIQSA-K. The full InChI is InChI=1S/C20H38O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,15,19H,6-8,10,12-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,20-15+.
What are the key properties of [oxido-[(2E,10E)-3,7,11,15-tetramethylhexadeca-2,10,14-trienoxy]phosphoryl] phosphate?
[oxido-[(2E,10E)-3,7,11,15-tetramethylhexadeca-2,10,14-trienoxy]phosphoryl] phosphate has a molecular weight of 449.44 g/mol, XLogP of 4.54, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [oxido-[(2E,10E)-3,7,11,15-tetramethylhexadeca-2,10,14-trienoxy]phosphoryl] phosphate is sourced from PubChem (CID 25244491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).