3-methylbut-2-enyl dihydrogen phosphate;phosphoric acid

C5H14O8P2 — CID 174360920

IUPAC3-methylbut-2-enyl dihydrogen phosphate;phosphoric acid
SMILESCC(C)=CCOP(=O)(O)O.O=P(O)(O)O
InChIInChI=1S/C5H11O4P.H3O4P/c1-5(2)3-4-9-10(6,7)8;1-5(2,3)4/h3H,4H2,1-2H3,(H2,6,7,8);(H3,1,2,3,4)
InChIKeyWVTSZRLSNHZYSO-UHFFFAOYSA-N
MW264.11 g/mol
LogP0.13
Rot. Bonds3

About 3-methylbut-2-enyl dihydrogen phosphate;phosphoric acid

3-methylbut-2-enyl dihydrogen phosphate;phosphoric acid (PubChem CID 174360920) has the molecular formula C5H14O8P2 and a molecular weight of 264.11 g/mol. Its IUPAC name is 3-methylbut-2-enyl dihydrogen phosphate;phosphoric acid.

Molecular Properties

Compound Name3-methylbut-2-enyl dihydrogen phosphate;phosphoric acid
PubChem CID174360920
Molecular FormulaC5H14O8P2
Molecular Weight264.11 g/mol
Exact Mass264.02
IUPAC Name3-methylbut-2-enyl dihydrogen phosphate;phosphoric acid
SMILESCC(C)=CCOP(=O)(O)O.O=P(O)(O)O
InChIInChI=1S/C5H11O4P.H3O4P/c1-5(2)3-4-9-10(6,7)8;1-5(2,3)4/h3H,4H2,1-2H3,(H2,6,7,8);(H3,1,2,3,4)
InChIKeyWVTSZRLSNHZYSO-UHFFFAOYSA-N
XLogP0.13
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.11
LogP ≤ 50.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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 dihydrogen phosphate;3-methylbut-2-enyl phosphono hydrogen phosphate
CID 146257613
[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;phosphoric acid
CID 174363137
3-methylbut-2-enyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate
CID 87590425
[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;3,7,11-trimethyldodeca-2,6,10-trienyl dihydrogen phosphate
CID 174760400
[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,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] dihydrogen phosphate
CID 11388871
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] dihydrogen phosphate
CID 10357552
bis(3-methylbut-2-enoxy)phosphoryl bis(3-methylbut-2-enyl) phosphate;hydrate
CID 166721713
[(2Z,5Z,9E,12Z,16Z,20Z,24Z,28E,32E,36E)-3,6,10,13,17,21,25,29,33,37,41-undecamethyldotetraconta-2,5,9,12,16,20,24,28,32,36,40-undecaenyl] dihydrogen phosphate
CID 101483911
3,3-dichloroprop-2-enyl dihydrogen phosphate
CID 87692157
3,7,11-trimethyltrideca-2,6,10-trienyl dihydrogen phosphate
CID 161243603
3-methylbut-2-enyl nitrate
CID 10219448
trisodium;hydride;phosphoric acid;prop-2-enyl dihydrogen phosphate
CID 174828958

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl dihydrogen phosphate;phosphoric acid?
The IUPAC name of 3-methylbut-2-enyl dihydrogen phosphate;phosphoric acid (CID 174360920) is 3-methylbut-2-enyl dihydrogen phosphate;phosphoric acid.
What is the SMILES notation for 3-methylbut-2-enyl dihydrogen phosphate;phosphoric acid?
The canonical SMILES for 3-methylbut-2-enyl dihydrogen phosphate;phosphoric acid is CC(C)=CCOP(=O)(O)O.O=P(O)(O)O.
What is the InChIKey of 3-methylbut-2-enyl dihydrogen phosphate;phosphoric acid?
The InChIKey is WVTSZRLSNHZYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11O4P.H3O4P/c1-5(2)3-4-9-10(6,7)8;1-5(2,3)4/h3H,4H2,1-2H3,(H2,6,7,8);(H3,1,2,3,4).
What are the key properties of 3-methylbut-2-enyl dihydrogen phosphate;phosphoric acid?
3-methylbut-2-enyl dihydrogen phosphate;phosphoric acid has a molecular weight of 264.11 g/mol, XLogP of 0.13, 3 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl dihydrogen phosphate;phosphoric acid is sourced from PubChem (CID 174360920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).