2-ethenylbut-3-enyl dihydrogen phosphate

C6H11O4P — CID 90185562

IUPAC2-ethenylbut-3-enyl dihydrogen phosphate
SMILESC=CC(C=C)COP(=O)(O)O
InChIInChI=1S/C6H11O4P/c1-3-6(4-2)5-10-11(7,8)9/h3-4,6H,1-2,5H2,(H2,7,8,9)
InChIKeyNRXUUORUJLIUFX-UHFFFAOYSA-N
MW178.12 g/mol
LogP1.08
Rot. Bonds5

About 2-ethenylbut-3-enyl dihydrogen phosphate

2-ethenylbut-3-enyl dihydrogen phosphate (PubChem CID 90185562) has the molecular formula C6H11O4P and a molecular weight of 178.12 g/mol. Its IUPAC name is 2-ethenylbut-3-enyl dihydrogen phosphate.

Molecular Properties

Compound Name2-ethenylbut-3-enyl dihydrogen phosphate
PubChem CID90185562
Molecular FormulaC6H11O4P
Molecular Weight178.12 g/mol
Exact Mass178.04
IUPAC Name2-ethenylbut-3-enyl dihydrogen phosphate
SMILESC=CC(C=C)COP(=O)(O)O
InChIInChI=1S/C6H11O4P/c1-3-6(4-2)5-10-11(7,8)9/h3-4,6H,1-2,5H2,(H2,7,8,9)
InChIKeyNRXUUORUJLIUFX-UHFFFAOYSA-N
XLogP1.08
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.12
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methane;prop-2-enyl dihydrogen phosphate
CID 87755414
2,3-bis(prop-2-enoxy)propyl dihydrogen phosphate
CID 174891666
2,3-dihydroxypropyl dihydrogen phosphate;3-prop-2-enoxyprop-1-ene
CID 87845126
[(2R,3R)-2,3-dihydroxy-4-methylpent-4-enyl] dihydrogen phosphate
CID 88886753
azane;(2-hydroxy-3-oxopropyl) dihydrogen phosphate
CID 174943725
(2-chloro-3-phosphonooxypropyl) prop-2-enoate
CID 150375060
[(2S,3R)-2,3-dihydroxy-4-oxobutyl] dihydrogen phosphate
CID 46936836
[(2R)-2-aminopropyl] dihydrogen phosphate
CID 91096185
trisodium;hydride;phosphoric acid;prop-2-enyl dihydrogen phosphate
CID 174828958
2,3,4-trifluorobutyl dihydrogen phosphate
CID 90465448
[(2S)-2-aminopropyl] dihydrogen phosphate
CID 87075669
(2-amino-4-hydroxy-5-oxohept-6-enyl) dihydrogen phosphate
CID 174471720

Frequently Asked Questions

What is the IUPAC name of 2-ethenylbut-3-enyl dihydrogen phosphate?
The IUPAC name of 2-ethenylbut-3-enyl dihydrogen phosphate (CID 90185562) is 2-ethenylbut-3-enyl dihydrogen phosphate.
What is the SMILES notation for 2-ethenylbut-3-enyl dihydrogen phosphate?
The canonical SMILES for 2-ethenylbut-3-enyl dihydrogen phosphate is C=CC(C=C)COP(=O)(O)O.
What is the InChIKey of 2-ethenylbut-3-enyl dihydrogen phosphate?
The InChIKey is NRXUUORUJLIUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O4P/c1-3-6(4-2)5-10-11(7,8)9/h3-4,6H,1-2,5H2,(H2,7,8,9).
What are the key properties of 2-ethenylbut-3-enyl dihydrogen phosphate?
2-ethenylbut-3-enyl dihydrogen phosphate has a molecular weight of 178.12 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenylbut-3-enyl dihydrogen phosphate is sourced from PubChem (CID 90185562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).