3-(1-methylcyclopropyl)but-2-enyl phosphono hydrogen phosphate

C8H16O7P2 — CID 91552244

IUPAC3-(1-methylcyclopropyl)but-2-enyl phosphono hydrogen phosphate
SMILESCC(=CCOP(=O)(O)OP(=O)(O)O)C1(C)CC1
InChIInChI=1S/C8H16O7P2/c1-7(8(2)4-5-8)3-6-14-17(12,13)15-16(9,10)11/h3H,4-6H2,1-2H3,(H,12,13)(H2,9,10,11)
InChIKeySRGCIYWXNOGGPA-UHFFFAOYSA-N
MW286.16 g/mol
LogP1.96
Rot. Bonds6

About 3-(1-methylcyclopropyl)but-2-enyl phosphono hydrogen phosphate

3-(1-methylcyclopropyl)but-2-enyl phosphono hydrogen phosphate (PubChem CID 91552244) has the molecular formula C8H16O7P2 and a molecular weight of 286.16 g/mol. Its IUPAC name is 3-(1-methylcyclopropyl)but-2-enyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name3-(1-methylcyclopropyl)but-2-enyl phosphono hydrogen phosphate
PubChem CID91552244
Molecular FormulaC8H16O7P2
Molecular Weight286.16 g/mol
Exact Mass286.04
IUPAC Name3-(1-methylcyclopropyl)but-2-enyl phosphono hydrogen phosphate
SMILESCC(=CCOP(=O)(O)OP(=O)(O)O)C1(C)CC1
InChIInChI=1S/C8H16O7P2/c1-7(8(2)4-5-8)3-6-14-17(12,13)15-16(9,10)11/h3H,4-6H2,1-2H3,(H,12,13)(H2,9,10,11)
InChIKeySRGCIYWXNOGGPA-UHFFFAOYSA-N
XLogP1.96
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
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

3-methylbut-2-enyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate
CID 87590425
3-methylbut-2-enyl dihydrogen phosphate;3-methylbut-2-enyl phosphono hydrogen phosphate
CID 146257613
(3-methyl-4-oxobut-2-enyl) phosphono hydrogen phosphate
CID 71361642
[(E)-3-methyl-4-sulfanylbut-2-enyl] phosphono hydrogen phosphate
CID 70680577
3-methylhex-2-enyl phosphono hydrogen phosphate
CID 54044887
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
[(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)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl] phosphono hydrogen phosphate
CID 11320104
[(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,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 3-(1-methylcyclopropyl)but-2-enyl phosphono hydrogen phosphate?
The IUPAC name of 3-(1-methylcyclopropyl)but-2-enyl phosphono hydrogen phosphate (CID 91552244) is 3-(1-methylcyclopropyl)but-2-enyl phosphono hydrogen phosphate.
What is the SMILES notation for 3-(1-methylcyclopropyl)but-2-enyl phosphono hydrogen phosphate?
The canonical SMILES for 3-(1-methylcyclopropyl)but-2-enyl phosphono hydrogen phosphate is CC(=CCOP(=O)(O)OP(=O)(O)O)C1(C)CC1.
What is the InChIKey of 3-(1-methylcyclopropyl)but-2-enyl phosphono hydrogen phosphate?
The InChIKey is SRGCIYWXNOGGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O7P2/c1-7(8(2)4-5-8)3-6-14-17(12,13)15-16(9,10)11/h3H,4-6H2,1-2H3,(H,12,13)(H2,9,10,11).
What are the key properties of 3-(1-methylcyclopropyl)but-2-enyl phosphono hydrogen phosphate?
3-(1-methylcyclopropyl)but-2-enyl phosphono hydrogen phosphate has a molecular weight of 286.16 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylcyclopropyl)but-2-enyl phosphono hydrogen phosphate is sourced from PubChem (CID 91552244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).