3-bromo-1,1-diethoxybutane

C8H17BrO2 — CID 12682404

IUPAC3-bromo-1,1-diethoxybutane
SMILESCCOC(CC(C)Br)OCC
InChIInChI=1S/C8H17BrO2/c1-4-10-8(11-5-2)6-7(3)9/h7-8H,4-6H2,1-3H3
InChIKeyDPTCPATURPWAEC-UHFFFAOYSA-N
MW225.13 g/mol
LogP2.56
Rot. Bonds6

About 3-bromo-1,1-diethoxybutane

3-bromo-1,1-diethoxybutane (PubChem CID 12682404) has the molecular formula C8H17BrO2 and a molecular weight of 225.13 g/mol. Its IUPAC name is 3-bromo-1,1-diethoxybutane.

Molecular Properties

Compound Name3-bromo-1,1-diethoxybutane
PubChem CID12682404
Molecular FormulaC8H17BrO2
Molecular Weight225.13 g/mol
Exact Mass224.04
IUPAC Name3-bromo-1,1-diethoxybutane
SMILESCCOC(CC(C)Br)OCC
InChIInChI=1S/C8H17BrO2/c1-4-10-8(11-5-2)6-7(3)9/h7-8H,4-6H2,1-3H3
InChIKeyDPTCPATURPWAEC-UHFFFAOYSA-N
XLogP2.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.13
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-bromo-1,1-diethoxybutane 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

4-bromo-1,1-diethoxybutane
CID 568500
4,4-diethoxy-2-methylbutanamide
CID 90312844
1-(1,3,3-triethoxypropoxy)butane
CID 139631124
N-(2,2-diethoxyethyl)-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 63618860
16-bromo-1,1-diethoxyhexadecane
CID 88601641
(1S,4R)-4-(2-bromo-1-ethoxyethoxy)cyclopent-2-en-1-ol
CID 66634642
1,1-diethoxyethane
CID 7765
(4S)-2-ethoxy-4-methoxypentane
CID 88970287
CID 159597367
CID 159597367
CID 57451317
CID 57451317
1-bromo-1-ethoxypropane
CID 21478527
(E,5R)-5,7,7-triethoxyhept-3-ene
CID 6450417

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,1-diethoxybutane?
The IUPAC name of 3-bromo-1,1-diethoxybutane (CID 12682404) is 3-bromo-1,1-diethoxybutane.
What is the SMILES notation for 3-bromo-1,1-diethoxybutane?
The canonical SMILES for 3-bromo-1,1-diethoxybutane is CCOC(CC(C)Br)OCC.
What is the InChIKey of 3-bromo-1,1-diethoxybutane?
The InChIKey is DPTCPATURPWAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BrO2/c1-4-10-8(11-5-2)6-7(3)9/h7-8H,4-6H2,1-3H3.
What are the key properties of 3-bromo-1,1-diethoxybutane?
3-bromo-1,1-diethoxybutane has a molecular weight of 225.13 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,1-diethoxybutane is sourced from PubChem (CID 12682404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).