1-(4-bromobutyl)-4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane

C11H19BrO3 — CID 19755719

IUPAC1-(4-bromobutyl)-4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCC12COC(CCCCBr)(OC1)OC2
InChIInChI=1S/C11H19BrO3/c1-2-10-7-13-11(14-8-10,15-9-10)5-3-4-6-12/h2-9H2,1H3
InChIKeyILZIQSUFAHMKMS-UHFFFAOYSA-N
MW279.17 g/mol
LogP2.68
Rot. Bonds5

About 1-(4-bromobutyl)-4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane

1-(4-bromobutyl)-4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 19755719) has the molecular formula C11H19BrO3 and a molecular weight of 279.17 g/mol. Its IUPAC name is 1-(4-bromobutyl)-4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(4-bromobutyl)-4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID19755719
Molecular FormulaC11H19BrO3
Molecular Weight279.17 g/mol
Exact Mass278.05
IUPAC Name1-(4-bromobutyl)-4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCC12COC(CCCCBr)(OC1)OC2
InChIInChI=1S/C11H19BrO3/c1-2-10-7-13-11(14-8-10,15-9-10)5-3-4-6-12/h2-9H2,1H3
InChIKeyILZIQSUFAHMKMS-UHFFFAOYSA-N
XLogP2.68
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.17
LogP ≤ 52.68
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'}

Analyze 1-(4-bromobutyl)-4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane 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

2-(9-bromononyl)-2-ethyl-1,3-dioxolane
CID 10852234
4-methyl-1-pentyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 13123202
1-(7-methoxyhept-5-ynyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 19373324
4-methyl-1-octadecyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 129036209
(2S)-2-(3-bromopropyl)-2-methyloxirane
CID 102064585
4-ethyl-1-heptyl-2,6,7-trioxabicyclo[2.2.1]heptane
CID 101433727
1-(5-bromopentyl)-1-ethylcyclobutane
CID 90128620
1-(3-bromopropyl)-4-methyl-2,5,7-trioxabicyclo[2.2.2]octane
CID 66696532
(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanol
CID 19373389
(1R,7aR)-1-[5-(4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pent-1-ynyl]-5,5-dimethyl-7,7a-dihydro-1H-[1,3]thiazolo[3,4-c][1,3]oxazol-3-one
CID 129191574
(4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl prop-2-enoate
CID 71325039
4-[(3-ethyloxetan-3-yl)methoxymethyl]-1-propyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 59660763

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutyl)-4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 1-(4-bromobutyl)-4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane (CID 19755719) is 1-(4-bromobutyl)-4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-(4-bromobutyl)-4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-(4-bromobutyl)-4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane is CCC12COC(CCCCBr)(OC1)OC2.
What is the InChIKey of 1-(4-bromobutyl)-4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is ILZIQSUFAHMKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrO3/c1-2-10-7-13-11(14-8-10,15-9-10)5-3-4-6-12/h2-9H2,1H3.
What are the key properties of 1-(4-bromobutyl)-4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane?
1-(4-bromobutyl)-4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 279.17 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutyl)-4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 19755719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).