1-bromo-4-dibutoxyphosphorylbutane

C12H26BrO3P — CID 54005884

IUPAC1-bromo-4-dibutoxyphosphorylbutane
SMILESCCCCOP(=O)(CCCCBr)OCCCC
InChIInChI=1S/C12H26BrO3P/c1-3-5-10-15-17(14,12-8-7-9-13)16-11-6-4-2/h3-12H2,1-2H3
InChIKeyKOVVJGKVOGHNKQ-UHFFFAOYSA-N
MW329.22 g/mol
LogP4.99
Rot. Bonds12

About 1-bromo-4-dibutoxyphosphorylbutane

1-bromo-4-dibutoxyphosphorylbutane (PubChem CID 54005884) has the molecular formula C12H26BrO3P and a molecular weight of 329.22 g/mol. Its IUPAC name is 1-bromo-4-dibutoxyphosphorylbutane.

Molecular Properties

Compound Name1-bromo-4-dibutoxyphosphorylbutane
PubChem CID54005884
Molecular FormulaC12H26BrO3P
Molecular Weight329.22 g/mol
Exact Mass328.08
IUPAC Name1-bromo-4-dibutoxyphosphorylbutane
SMILESCCCCOP(=O)(CCCCBr)OCCCC
InChIInChI=1S/C12H26BrO3P/c1-3-5-10-15-17(14,12-8-7-9-13)16-11-6-4-2/h3-12H2,1-2H3
InChIKeyKOVVJGKVOGHNKQ-UHFFFAOYSA-N
XLogP4.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-bromo-4-dibutoxyphosphorylbutane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 283500
CID 283500
CID 14411016
CID 14411016
CID 3057416
CID 3057416
CID 13291244
CID 13291244
CID 10924159
CID 10924159
CID 14646002
CID 14646002
CID 14869914
CID 14869914
CID 129830485
CID 129830485
CID 14751358
CID 14751358
CID 14869915
CID 14869915
CID 21583067
CID 21583067
CID 85927127
CID 85927127

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-dibutoxyphosphorylbutane?
The IUPAC name of 1-bromo-4-dibutoxyphosphorylbutane (CID 54005884) is 1-bromo-4-dibutoxyphosphorylbutane.
What is the SMILES notation for 1-bromo-4-dibutoxyphosphorylbutane?
The canonical SMILES for 1-bromo-4-dibutoxyphosphorylbutane is CCCCOP(=O)(CCCCBr)OCCCC.
What is the InChIKey of 1-bromo-4-dibutoxyphosphorylbutane?
The InChIKey is KOVVJGKVOGHNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26BrO3P/c1-3-5-10-15-17(14,12-8-7-9-13)16-11-6-4-2/h3-12H2,1-2H3.
What are the key properties of 1-bromo-4-dibutoxyphosphorylbutane?
1-bromo-4-dibutoxyphosphorylbutane has a molecular weight of 329.22 g/mol, XLogP of 4.99, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-dibutoxyphosphorylbutane is sourced from PubChem (CID 54005884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).