5-(3-bromobutyl)-8-(1,3-dioxolan-2-yl)-1,4-dioxocane

C13H23BrO4 — CID 23342635

IUPAC5-(3-bromobutyl)-8-(1,3-dioxolan-2-yl)-1,4-dioxocane
SMILESCC(Br)CCC1CCC(C2OCCO2)OCCO1
InChIInChI=1S/C13H23BrO4/c1-10(14)2-3-11-4-5-12(16-7-6-15-11)13-17-8-9-18-13/h10-13H,2-9H2,1H3
InChIKeyFRGVUDRNJJEKEE-UHFFFAOYSA-N
MW323.23 g/mol
LogP2.49
Rot. Bonds4

About 5-(3-bromobutyl)-8-(1,3-dioxolan-2-yl)-1,4-dioxocane

5-(3-bromobutyl)-8-(1,3-dioxolan-2-yl)-1,4-dioxocane (PubChem CID 23342635) has the molecular formula C13H23BrO4 and a molecular weight of 323.23 g/mol. Its IUPAC name is 5-(3-bromobutyl)-8-(1,3-dioxolan-2-yl)-1,4-dioxocane.

Molecular Properties

Compound Name5-(3-bromobutyl)-8-(1,3-dioxolan-2-yl)-1,4-dioxocane
PubChem CID23342635
Molecular FormulaC13H23BrO4
Molecular Weight323.23 g/mol
Exact Mass322.08
IUPAC Name5-(3-bromobutyl)-8-(1,3-dioxolan-2-yl)-1,4-dioxocane
SMILESCC(Br)CCC1CCC(C2OCCO2)OCCO1
InChIInChI=1S/C13H23BrO4/c1-10(14)2-3-11-4-5-12(16-7-6-15-11)13-17-8-9-18-13/h10-13H,2-9H2,1H3
InChIKeyFRGVUDRNJJEKEE-UHFFFAOYSA-N
XLogP2.49
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 52.49
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

N,N-dimethyl-4-(oxetan-2-yl)butan-2-amine
CID 175325715
(2R)-4-[(2R)-oxolan-2-yl]butan-2-amine
CID 7380763
(2R)-4-[(2R)-oxan-2-yl]butan-2-ol
CID 11171126
2-(5-methylhexyl)oxetane
CID 173452744
2-(6-bromo-7-methyloctyl)oxolane
CID 65165254
2-(5-bromo-3,3-dimethylhexyl)oxolane
CID 65165426
2-[3-(chloromethyl)-4-methylpentyl]oxolane
CID 66033878
N,4-dimethyl-1-(oxolan-2-yl)pentan-3-amine
CID 62549646
4-methyl-3-[2-(oxolan-2-yl)ethyl]pentan-2-amine
CID 65161981
5-(4-bromopentyl)-2,2-dimethyloxolane
CID 116524361
2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxolane
CID 65158164
2-[2-(3-methylbutoxy)ethyl]oxetane
CID 150212884

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromobutyl)-8-(1,3-dioxolan-2-yl)-1,4-dioxocane?
The IUPAC name of 5-(3-bromobutyl)-8-(1,3-dioxolan-2-yl)-1,4-dioxocane (CID 23342635) is 5-(3-bromobutyl)-8-(1,3-dioxolan-2-yl)-1,4-dioxocane.
What is the SMILES notation for 5-(3-bromobutyl)-8-(1,3-dioxolan-2-yl)-1,4-dioxocane?
The canonical SMILES for 5-(3-bromobutyl)-8-(1,3-dioxolan-2-yl)-1,4-dioxocane is CC(Br)CCC1CCC(C2OCCO2)OCCO1.
What is the InChIKey of 5-(3-bromobutyl)-8-(1,3-dioxolan-2-yl)-1,4-dioxocane?
The InChIKey is FRGVUDRNJJEKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrO4/c1-10(14)2-3-11-4-5-12(16-7-6-15-11)13-17-8-9-18-13/h10-13H,2-9H2,1H3.
What are the key properties of 5-(3-bromobutyl)-8-(1,3-dioxolan-2-yl)-1,4-dioxocane?
5-(3-bromobutyl)-8-(1,3-dioxolan-2-yl)-1,4-dioxocane has a molecular weight of 323.23 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromobutyl)-8-(1,3-dioxolan-2-yl)-1,4-dioxocane is sourced from PubChem (CID 23342635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).