2-(3-bromopropyl)-1,3-dioxolane;2-butyl-1,3-dioxolane

C13H25BrO4 — CID 169430441

IUPAC2-(3-bromopropyl)-1,3-dioxolane;2-butyl-1,3-dioxolane
SMILESBrCCCC1OCCO1.CCCCC1OCCO1
InChIInChI=1S/C7H14O2.C6H11BrO2/c1-2-3-4-7-8-5-6-9-7;7-3-1-2-6-8-4-5-9-6/h7H,2-6H2,1H3;6H,1-5H2
InChIKeyUTTBLRPWVCSQBJ-UHFFFAOYSA-N
MW325.24 g/mol
LogP3.08
Rot. Bonds6

About 2-(3-bromopropyl)-1,3-dioxolane;2-butyl-1,3-dioxolane

2-(3-bromopropyl)-1,3-dioxolane;2-butyl-1,3-dioxolane (PubChem CID 169430441) has the molecular formula C13H25BrO4 and a molecular weight of 325.24 g/mol. Its IUPAC name is 2-(3-bromopropyl)-1,3-dioxolane;2-butyl-1,3-dioxolane.

Molecular Properties

Compound Name2-(3-bromopropyl)-1,3-dioxolane;2-butyl-1,3-dioxolane
PubChem CID169430441
Molecular FormulaC13H25BrO4
Molecular Weight325.24 g/mol
Exact Mass324.09
IUPAC Name2-(3-bromopropyl)-1,3-dioxolane;2-butyl-1,3-dioxolane
SMILESBrCCCC1OCCO1.CCCCC1OCCO1
InChIInChI=1S/C7H14O2.C6H11BrO2/c1-2-3-4-7-8-5-6-9-7;7-3-1-2-6-8-4-5-9-6/h7H,2-6H2,1H3;6H,1-5H2
InChIKeyUTTBLRPWVCSQBJ-UHFFFAOYSA-N
XLogP3.08
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromoethyl)-1,3-dioxane;pentane
CID 174799971
2-butyl-5-ethyl-1,3-dioxane
CID 89076507
2-butyl-4,5-dihydro-1,3-dioxepine
CID 10909817
2-butyl-5-propan-2-yl-1,3-dioxane
CID 89076519
(2R,3R)-2-(2-bromoethyl)-3-propyl-1,4-dioxane
CID 97304593
2-(35-chloropentatriaconta-12,24-dienyl)-1,3-dioxolane;hexane
CID 68609176
2-(3-heptadec-8-enoxypropyl)-1,3-dioxolane
CID 54311506
N-(1,3-dioxolan-2-ylmethyl)-N-ethylbutan-1-amine
CID 130729657
3-butyl-1,2,4-trioxolane
CID 13492866
2-(4-chlorobutyl)-1,3-dioxolane
CID 5163683
bromo-[2-(1,3-dioxan-2-yl)ethyl]-trioctyl-λ5-phosphane
CID 139630309
2-[(3R)-3-methylhexyl]-1,3-dioxolane
CID 24822227

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-1,3-dioxolane;2-butyl-1,3-dioxolane?
The IUPAC name of 2-(3-bromopropyl)-1,3-dioxolane;2-butyl-1,3-dioxolane (CID 169430441) is 2-(3-bromopropyl)-1,3-dioxolane;2-butyl-1,3-dioxolane.
What is the SMILES notation for 2-(3-bromopropyl)-1,3-dioxolane;2-butyl-1,3-dioxolane?
The canonical SMILES for 2-(3-bromopropyl)-1,3-dioxolane;2-butyl-1,3-dioxolane is BrCCCC1OCCO1.CCCCC1OCCO1.
What is the InChIKey of 2-(3-bromopropyl)-1,3-dioxolane;2-butyl-1,3-dioxolane?
The InChIKey is UTTBLRPWVCSQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.C6H11BrO2/c1-2-3-4-7-8-5-6-9-7;7-3-1-2-6-8-4-5-9-6/h7H,2-6H2,1H3;6H,1-5H2.
What are the key properties of 2-(3-bromopropyl)-1,3-dioxolane;2-butyl-1,3-dioxolane?
2-(3-bromopropyl)-1,3-dioxolane;2-butyl-1,3-dioxolane has a molecular weight of 325.24 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-1,3-dioxolane;2-butyl-1,3-dioxolane is sourced from PubChem (CID 169430441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).