[3-methylbut-3-enoxy(oxido)phosphoryl] hydrogen phosphate

C5H10O7P2-2 — CID 155617037

IUPAC[3-methylbut-3-enoxy(oxido)phosphoryl] hydrogen phosphate
SMILESC=C(C)CCOP(=O)([O-])OP(=O)([O-])O
InChIInChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)/p-2
InChIKeyNUHSROFQTUXZQQ-UHFFFAOYSA-L
MW244.08 g/mol
LogP-0.09
Rot. Bonds6

About [3-methylbut-3-enoxy(oxido)phosphoryl] hydrogen phosphate

[3-methylbut-3-enoxy(oxido)phosphoryl] hydrogen phosphate (PubChem CID 155617037) has the molecular formula C5H10O7P2-2 and a molecular weight of 244.08 g/mol. Its IUPAC name is [3-methylbut-3-enoxy(oxido)phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[3-methylbut-3-enoxy(oxido)phosphoryl] hydrogen phosphate
PubChem CID155617037
Molecular FormulaC5H10O7P2-2
Molecular Weight244.08 g/mol
Exact Mass243.99
IUPAC Name[3-methylbut-3-enoxy(oxido)phosphoryl] hydrogen phosphate
SMILESC=C(C)CCOP(=O)([O-])OP(=O)([O-])O
InChIInChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)/p-2
InChIKeyNUHSROFQTUXZQQ-UHFFFAOYSA-L
XLogP-0.09
TPSA118.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.08
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-3-enoxy(oxido)phosphoryl]oxy hydrogen phosphate
CID 135057894
3-methylbut-3-enoxy(phosphonato)phosphinate
CID 153279870
bis(3-methylbut-3-enoxy)phosphoryl bis(3-methylbut-3-enyl) phosphate
CID 23615474
[hydroxy(3-methylbut-2-enoxy)phosphoryl] hydrogen phosphate;[hydroxy(3-methylbut-3-enoxy)phosphoryl] hydrogen phosphate;[hydroxy-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxy-methylphosphinic acid;methane;molecular hydrogen
CID 160632698
[butoxy(3-methylbut-3-enoxy)phosphoryl] dibutyl phosphate
CID 14086662
[hydroxy(oxido)phosphoryl]oxy-methylphosphinate
CID 20587792
chloranium;antimony(3+);[[hydroxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate;phosphane
CID 172781589
trisodium;[hydroxy(oxido)phosphoryl] phosphate;dodecahydrate
CID 158298234
disodium;hydron;[hydroxy(oxido)phosphoryl] phosphate
CID 173017843
triberyllium bis([2-chloroethoxy(oxido)phosphoryl] phosphate)
CID 173412816
1-[hydroxy-[hydroxy(3-methylbut-3-enoxy)phosphoryl]oxyphosphoryl]oxypropane-1,2,3-tricarboxylic acid
CID 88501862
potassium bis[4-(2-methylprop-2-enoyloxy)butyl] phosphate
CID 122611569

Frequently Asked Questions

What is the IUPAC name of [3-methylbut-3-enoxy(oxido)phosphoryl] hydrogen phosphate?
The IUPAC name of [3-methylbut-3-enoxy(oxido)phosphoryl] hydrogen phosphate (CID 155617037) is [3-methylbut-3-enoxy(oxido)phosphoryl] hydrogen phosphate.
What is the SMILES notation for [3-methylbut-3-enoxy(oxido)phosphoryl] hydrogen phosphate?
The canonical SMILES for [3-methylbut-3-enoxy(oxido)phosphoryl] hydrogen phosphate is C=C(C)CCOP(=O)([O-])OP(=O)([O-])O.
What is the InChIKey of [3-methylbut-3-enoxy(oxido)phosphoryl] hydrogen phosphate?
The InChIKey is NUHSROFQTUXZQQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)/p-2.
What are the key properties of [3-methylbut-3-enoxy(oxido)phosphoryl] hydrogen phosphate?
[3-methylbut-3-enoxy(oxido)phosphoryl] hydrogen phosphate has a molecular weight of 244.08 g/mol, XLogP of -0.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methylbut-3-enoxy(oxido)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 155617037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).