3-bromobut-3-enyl dihydrogen phosphate

C4H8BrO4P — CID 154998309

IUPAC3-bromobut-3-enyl dihydrogen phosphate
SMILESC=C(Br)CCOP(=O)(O)O
InChIInChI=1S/C4H8BrO4P/c1-4(5)2-3-9-10(6,7)8/h1-3H2,(H2,6,7,8)
InChIKeyUGFMQOBPTNLZCU-UHFFFAOYSA-N
MW230.98 g/mol
LogP1.39
Rot. Bonds4

About 3-bromobut-3-enyl dihydrogen phosphate

3-bromobut-3-enyl dihydrogen phosphate (PubChem CID 154998309) has the molecular formula C4H8BrO4P and a molecular weight of 230.98 g/mol. Its IUPAC name is 3-bromobut-3-enyl dihydrogen phosphate.

Molecular Properties

Compound Name3-bromobut-3-enyl dihydrogen phosphate
PubChem CID154998309
Molecular FormulaC4H8BrO4P
Molecular Weight230.98 g/mol
Exact Mass229.93
IUPAC Name3-bromobut-3-enyl dihydrogen phosphate
SMILESC=C(Br)CCOP(=O)(O)O
InChIInChI=1S/C4H8BrO4P/c1-4(5)2-3-9-10(6,7)8/h1-3H2,(H2,6,7,8)
InChIKeyUGFMQOBPTNLZCU-UHFFFAOYSA-N
XLogP1.39
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.98
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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[3-(hydroxyamino)-3-oxopropyl] dihydrogen phosphate
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CID 174640608
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methyl 2-methylidene-6-phosphonooxyhexanoate
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butyl dihydrogen phosphate;2-methylprop-1-ene
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2-hydroxyethyl dihydrogen phosphate;phosphoric acid
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azane;3-bromopropyl dihydrogen phosphate
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30-bromotriacontyl dihydrogen phosphate
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Frequently Asked Questions

What is the IUPAC name of 3-bromobut-3-enyl dihydrogen phosphate?
The IUPAC name of 3-bromobut-3-enyl dihydrogen phosphate (CID 154998309) is 3-bromobut-3-enyl dihydrogen phosphate.
What is the SMILES notation for 3-bromobut-3-enyl dihydrogen phosphate?
The canonical SMILES for 3-bromobut-3-enyl dihydrogen phosphate is C=C(Br)CCOP(=O)(O)O.
What is the InChIKey of 3-bromobut-3-enyl dihydrogen phosphate?
The InChIKey is UGFMQOBPTNLZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8BrO4P/c1-4(5)2-3-9-10(6,7)8/h1-3H2,(H2,6,7,8).
What are the key properties of 3-bromobut-3-enyl dihydrogen phosphate?
3-bromobut-3-enyl dihydrogen phosphate has a molecular weight of 230.98 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromobut-3-enyl dihydrogen phosphate is sourced from PubChem (CID 154998309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).