5-Bromo-5-(3,3-diethoxypropoxy)-2-methylpent-2-ene

C13H25BrO3 — CID 89266927

IUPAC5-bromo-5-(3,3-diethoxypropoxy)-2-methylpent-2-ene
SMILESCCOC(CCOC(CC=C(C)C)Br)OCC
InChIInChI=1S/C13H25BrO3/c1-5-15-13(16-6-2)9-10-17-12(14)8-7-11(3)4/h7,12-13H,5-6,8-10H2,1-4H3
InChIKeyDQSGZWCUFJGSIG-UHFFFAOYSA-N
MW309.24 g/mol
LogP3.90
Rot. Bonds10

About 5-Bromo-5-(3,3-diethoxypropoxy)-2-methylpent-2-ene

5-Bromo-5-(3,3-diethoxypropoxy)-2-methylpent-2-ene (PubChem CID 89266927) has the molecular formula C13H25BrO3 and a molecular weight of 309.24 g/mol. Its IUPAC name is 5-bromo-5-(3,3-diethoxypropoxy)-2-methylpent-2-ene.

Molecular Properties

Compound Name5-Bromo-5-(3,3-diethoxypropoxy)-2-methylpent-2-ene
PubChem CID89266927
Molecular FormulaC13H25BrO3
Molecular Weight309.24 g/mol
Exact Mass308.10
IUPAC Name5-bromo-5-(3,3-diethoxypropoxy)-2-methylpent-2-ene
SMILESCCOC(CCOC(CC=C(C)C)Br)OCC
InChIInChI=1S/C13H25BrO3/c1-5-15-13(16-6-2)9-10-17-12(14)8-7-11(3)4/h7,12-13H,5-6,8-10H2,1-4H3
InChIKeyDQSGZWCUFJGSIG-UHFFFAOYSA-N
XLogP3.90
TPSA27.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity197

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-6-bromo-1,1-di(propan-2-yloxy)hex-3-ene
CID 10967877
3-Bromomethyl-3-butenal diethylacetal
CID 129746008
7-(2-Bromo-1-ethoxyethoxy)-2-methylhept-2-en-5-yne
CID 14020267
3-Bromo-2,2,5-trimethyl-3,5-hexadienal diethyl acetal
CID 129803109
(1E,3E)-1-bromo-6,6-diethoxy-4-methylhexa-1,3-diene
CID 13917065
(Z)-6-bromo-1,1-diethoxyhex-3-ene
CID 15851979
(E)-2-(2-bromoethyl)-5-but-1-enyl-1,3-dioxane
CID 22910718
6-Bromo-3-methyl-1,1-diethoxy-3,5-hexadiene
CID 54085110
2-(2-Bromoethyl)-5-but-1-enyl-1,3-dioxane
CID 54385907
(E)-5-bromo-1-(3,3-diethoxypropoxy)-2-methylpent-2-ene
CID 86676460
7-Bromo-6-(1-butoxyethoxy)-2-methylhept-2-ene
CID 88752232
7-Bromo-6-(1-ethoxyethoxy)-2-methylhept-2-ene
CID 88752617

Frequently Asked Questions

What is the IUPAC name of 5-Bromo-5-(3,3-diethoxypropoxy)-2-methylpent-2-ene?
The IUPAC name of 5-Bromo-5-(3,3-diethoxypropoxy)-2-methylpent-2-ene (CID 89266927) is 5-bromo-5-(3,3-diethoxypropoxy)-2-methylpent-2-ene.
What is the SMILES notation for 5-Bromo-5-(3,3-diethoxypropoxy)-2-methylpent-2-ene?
The canonical SMILES for 5-Bromo-5-(3,3-diethoxypropoxy)-2-methylpent-2-ene is CCOC(CCOC(CC=C(C)C)Br)OCC.
What is the InChIKey of 5-Bromo-5-(3,3-diethoxypropoxy)-2-methylpent-2-ene?
The InChIKey is DQSGZWCUFJGSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BrO3/c1-5-15-13(16-6-2)9-10-17-12(14)8-7-11(3)4/h7,12-13H,5-6,8-10H2,1-4H3.
What are the key properties of 5-Bromo-5-(3,3-diethoxypropoxy)-2-methylpent-2-ene?
5-Bromo-5-(3,3-diethoxypropoxy)-2-methylpent-2-ene has a molecular weight of 309.24 g/mol, XLogP of 3.90, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-Bromo-5-(3,3-diethoxypropoxy)-2-methylpent-2-ene is sourced from PubChem (CID 89266927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).