2-bromo-1,3,3-triethoxyprop-1-ene

C9H17BrO3 — CID 85058961

IUPAC2-bromo-1,3,3-triethoxyprop-1-ene
SMILESCCOC=C(Br)C(OCC)OCC
InChIInChI=1S/C9H17BrO3/c1-4-11-7-8(10)9(12-5-2)13-6-3/h7,9H,4-6H2,1-3H3
InChIKeyAGIFNGKWNDHVOQ-UHFFFAOYSA-N
MW253.14 g/mol
LogP2.66
Rot. Bonds7

About 2-bromo-1,3,3-triethoxyprop-1-ene

2-bromo-1,3,3-triethoxyprop-1-ene (PubChem CID 85058961) has the molecular formula C9H17BrO3 and a molecular weight of 253.14 g/mol. Its IUPAC name is 2-bromo-1,3,3-triethoxyprop-1-ene.

Molecular Properties

Compound Name2-bromo-1,3,3-triethoxyprop-1-ene
PubChem CID85058961
Molecular FormulaC9H17BrO3
Molecular Weight253.14 g/mol
Exact Mass252.04
IUPAC Name2-bromo-1,3,3-triethoxyprop-1-ene
SMILESCCOC=C(Br)C(OCC)OCC
InChIInChI=1S/C9H17BrO3/c1-4-11-7-8(10)9(12-5-2)13-6-3/h7,9H,4-6H2,1-3H3
InChIKeyAGIFNGKWNDHVOQ-UHFFFAOYSA-N
XLogP2.66
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-1,3,3-triethoxyprop-1-ene 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

1,3,3-Triethoxy-1-propene, (E)-
CID 5369370
2-Bromopropenal diethyl acetal
CID 11805934
1,3,3-Triethoxy-1-propene, (Z)-
CID 5354783
3-Ethoxyacrolein diethyl acetal
CID 21587
4-(2,2-Dibromo-1-ethoxypropoxy)buta-1,2-diene
CID 11120583
(Z)-2-bromo-1,3,3-trimethoxyprop-1-ene
CID 19833792
2-Bromo-1,3,3-trimethoxyprop-1-ene
CID 54102579
(E)-2-bromo-1,3,3-triethoxyprop-1-ene
CID 9878226
(Z)-2-bromo-1,1-diethoxybut-2-ene
CID 15659911
2-Bromo-1,1-diethoxybut-2-ene
CID 71343721
3-Bromo-1,1,3-triethoxyprop-1-ene
CID 174823251

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3,3-triethoxyprop-1-ene?
The IUPAC name of 2-bromo-1,3,3-triethoxyprop-1-ene (CID 85058961) is 2-bromo-1,3,3-triethoxyprop-1-ene.
What is the SMILES notation for 2-bromo-1,3,3-triethoxyprop-1-ene?
The canonical SMILES for 2-bromo-1,3,3-triethoxyprop-1-ene is CCOC=C(Br)C(OCC)OCC.
What is the InChIKey of 2-bromo-1,3,3-triethoxyprop-1-ene?
The InChIKey is AGIFNGKWNDHVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO3/c1-4-11-7-8(10)9(12-5-2)13-6-3/h7,9H,4-6H2,1-3H3.
What are the key properties of 2-bromo-1,3,3-triethoxyprop-1-ene?
2-bromo-1,3,3-triethoxyprop-1-ene has a molecular weight of 253.14 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3,3-triethoxyprop-1-ene is sourced from PubChem (CID 85058961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).