[(E)-6-(methoxymethoxy)-3-methylhex-2-enyl] phosphono hydrogen phosphate

C9H20O9P2 — CID 11099683

IUPAC[(E)-6-(methoxymethoxy)-3-methylhex-2-enyl] phosphono hydrogen phosphate
SMILESCOCOCCC/C(C)=C/COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C9H20O9P2/c1-9(4-3-6-16-8-15-2)5-7-17-20(13,14)18-19(10,11)12/h5H,3-4,6-8H2,1-2H3,(H,13,14)(H2,10,11,12)/b9-5+
InChIKeyAIAIXAISEDWLFS-WEVVVXLNSA-N
MW334.20 g/mol
LogP1.56
Rot. Bonds11

About [(E)-6-(methoxymethoxy)-3-methylhex-2-enyl] phosphono hydrogen phosphate

[(E)-6-(methoxymethoxy)-3-methylhex-2-enyl] phosphono hydrogen phosphate (PubChem CID 11099683) has the molecular formula C9H20O9P2 and a molecular weight of 334.20 g/mol. Its IUPAC name is [(E)-6-(methoxymethoxy)-3-methylhex-2-enyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(E)-6-(methoxymethoxy)-3-methylhex-2-enyl] phosphono hydrogen phosphate
PubChem CID11099683
Molecular FormulaC9H20O9P2
Molecular Weight334.20 g/mol
Exact Mass334.06
IUPAC Name[(E)-6-(methoxymethoxy)-3-methylhex-2-enyl] phosphono hydrogen phosphate
SMILESCOCOCCC/C(C)=C/COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C9H20O9P2/c1-9(4-3-6-16-8-15-2)5-7-17-20(13,14)18-19(10,11)12/h5H,3-4,6-8H2,1-2H3,(H,13,14)(H2,10,11,12)/b9-5+
InChIKeyAIAIXAISEDWLFS-WEVVVXLNSA-N
XLogP1.56
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(E)-6-methoxy-3-methylhex-2-enyl] phosphono hydrogen phosphate
CID 15765318
3-methylhex-2-enyl phosphono hydrogen phosphate
CID 54044887
phosphono [(Z,7R)-3,7,11-trimethyldodec-2-enyl] hydrogen phosphate
CID 129412288
phosphono [(2E,7E)-3,8,11-trimethyldodeca-2,7,10-trienyl] hydrogen phosphate
CID 102290524
[(2E,6E)-10-amino-3,7-dimethyldeca-2,6-dienyl] phosphono hydrogen phosphate
CID 167165873
[(2E,6E)-3,7-dimethyltrideca-2,6-dienyl] phosphono hydrogen phosphate
CID 127049367
[(E)-3-methyl-4-sulfanylbut-2-enyl] phosphono hydrogen phosphate
CID 70680577
[(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)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
CID 11132720
[(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,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

Frequently Asked Questions

What is the IUPAC name of [(E)-6-(methoxymethoxy)-3-methylhex-2-enyl] phosphono hydrogen phosphate?
The IUPAC name of [(E)-6-(methoxymethoxy)-3-methylhex-2-enyl] phosphono hydrogen phosphate (CID 11099683) is [(E)-6-(methoxymethoxy)-3-methylhex-2-enyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(E)-6-(methoxymethoxy)-3-methylhex-2-enyl] phosphono hydrogen phosphate?
The canonical SMILES for [(E)-6-(methoxymethoxy)-3-methylhex-2-enyl] phosphono hydrogen phosphate is COCOCCC/C(C)=C/COP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(E)-6-(methoxymethoxy)-3-methylhex-2-enyl] phosphono hydrogen phosphate?
The InChIKey is AIAIXAISEDWLFS-WEVVVXLNSA-N. The full InChI is InChI=1S/C9H20O9P2/c1-9(4-3-6-16-8-15-2)5-7-17-20(13,14)18-19(10,11)12/h5H,3-4,6-8H2,1-2H3,(H,13,14)(H2,10,11,12)/b9-5+.
What are the key properties of [(E)-6-(methoxymethoxy)-3-methylhex-2-enyl] phosphono hydrogen phosphate?
[(E)-6-(methoxymethoxy)-3-methylhex-2-enyl] phosphono hydrogen phosphate has a molecular weight of 334.20 g/mol, XLogP of 1.56, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6-(methoxymethoxy)-3-methylhex-2-enyl] phosphono hydrogen phosphate is sourced from PubChem (CID 11099683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).