3-methylhex-2-enyl phosphono hydrogen phosphate

C7H16O7P2 — CID 54044887

IUPAC3-methylhex-2-enyl phosphono hydrogen phosphate
SMILESCCCC(C)=CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C7H16O7P2/c1-3-4-7(2)5-6-13-16(11,12)14-15(8,9)10/h5H,3-4,6H2,1-2H3,(H,11,12)(H2,8,9,10)
InChIKeyLOWCSZZPBRBKHY-UHFFFAOYSA-N
MW274.15 g/mol
LogP1.96
Rot. Bonds7

About 3-methylhex-2-enyl phosphono hydrogen phosphate

3-methylhex-2-enyl phosphono hydrogen phosphate (PubChem CID 54044887) has the molecular formula C7H16O7P2 and a molecular weight of 274.15 g/mol. Its IUPAC name is 3-methylhex-2-enyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name3-methylhex-2-enyl phosphono hydrogen phosphate
PubChem CID54044887
Molecular FormulaC7H16O7P2
Molecular Weight274.15 g/mol
Exact Mass274.04
IUPAC Name3-methylhex-2-enyl phosphono hydrogen phosphate
SMILESCCCC(C)=CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C7H16O7P2/c1-3-4-7(2)5-6-13-16(11,12)14-15(8,9)10/h5H,3-4,6H2,1-2H3,(H,11,12)(H2,8,9,10)
InChIKeyLOWCSZZPBRBKHY-UHFFFAOYSA-N
XLogP1.96
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 51.96
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'}

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Related Compounds

[(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
[(E)-6-methoxy-3-methylhex-2-enyl] phosphono hydrogen phosphate
CID 15765318
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,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,6E)-3,7-dimethyl-8-propoxyocta-2,6-dienyl] phosphono hydrogen phosphate
CID 10339229

Frequently Asked Questions

What is the IUPAC name of 3-methylhex-2-enyl phosphono hydrogen phosphate?
The IUPAC name of 3-methylhex-2-enyl phosphono hydrogen phosphate (CID 54044887) is 3-methylhex-2-enyl phosphono hydrogen phosphate.
What is the SMILES notation for 3-methylhex-2-enyl phosphono hydrogen phosphate?
The canonical SMILES for 3-methylhex-2-enyl phosphono hydrogen phosphate is CCCC(C)=CCOP(=O)(O)OP(=O)(O)O.
What is the InChIKey of 3-methylhex-2-enyl phosphono hydrogen phosphate?
The InChIKey is LOWCSZZPBRBKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O7P2/c1-3-4-7(2)5-6-13-16(11,12)14-15(8,9)10/h5H,3-4,6H2,1-2H3,(H,11,12)(H2,8,9,10).
What are the key properties of 3-methylhex-2-enyl phosphono hydrogen phosphate?
3-methylhex-2-enyl phosphono hydrogen phosphate has a molecular weight of 274.15 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhex-2-enyl phosphono hydrogen phosphate is sourced from PubChem (CID 54044887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).