2-bromo-3-dipropoxyphosphorylbuta-1,3-diene

C10H18BrO3P — CID 12506597

IUPAC2-bromo-3-dipropoxyphosphorylbuta-1,3-diene
SMILESC=C(Br)C(=C)P(=O)(OCCC)OCCC
InChIInChI=1S/C10H18BrO3P/c1-5-7-13-15(12,14-8-6-2)10(4)9(3)11/h3-8H2,1-2H3
InChIKeySBQTWNQICQOXBV-UHFFFAOYSA-N
MW297.13 g/mol
LogP4.45
Rot. Bonds8

About 2-bromo-3-dipropoxyphosphorylbuta-1,3-diene

2-bromo-3-dipropoxyphosphorylbuta-1,3-diene (PubChem CID 12506597) has the molecular formula C10H18BrO3P and a molecular weight of 297.13 g/mol. Its IUPAC name is 2-bromo-3-dipropoxyphosphorylbuta-1,3-diene.

Molecular Properties

Compound Name2-bromo-3-dipropoxyphosphorylbuta-1,3-diene
PubChem CID12506597
Molecular FormulaC10H18BrO3P
Molecular Weight297.13 g/mol
Exact Mass296.02
IUPAC Name2-bromo-3-dipropoxyphosphorylbuta-1,3-diene
SMILESC=C(Br)C(=C)P(=O)(OCCC)OCCC
InChIInChI=1S/C10H18BrO3P/c1-5-7-13-15(12,14-8-6-2)10(4)9(3)11/h3-8H2,1-2H3
InChIKeySBQTWNQICQOXBV-UHFFFAOYSA-N
XLogP4.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.13
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-dipropoxyphosphorylbuta-1,3-diene?
The IUPAC name of 2-bromo-3-dipropoxyphosphorylbuta-1,3-diene (CID 12506597) is 2-bromo-3-dipropoxyphosphorylbuta-1,3-diene.
What is the SMILES notation for 2-bromo-3-dipropoxyphosphorylbuta-1,3-diene?
The canonical SMILES for 2-bromo-3-dipropoxyphosphorylbuta-1,3-diene is C=C(Br)C(=C)P(=O)(OCCC)OCCC.
What is the InChIKey of 2-bromo-3-dipropoxyphosphorylbuta-1,3-diene?
The InChIKey is SBQTWNQICQOXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrO3P/c1-5-7-13-15(12,14-8-6-2)10(4)9(3)11/h3-8H2,1-2H3.
What are the key properties of 2-bromo-3-dipropoxyphosphorylbuta-1,3-diene?
2-bromo-3-dipropoxyphosphorylbuta-1,3-diene has a molecular weight of 297.13 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-dipropoxyphosphorylbuta-1,3-diene is sourced from PubChem (CID 12506597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).