4-(3-bromocyclopentyl)-1,9-dioxaspiro[5.5]undecane

C14H23BrO2 — CID 79924284

IUPAC4-(3-bromocyclopentyl)-1,9-dioxaspiro[5.5]undecane
SMILESBrC1CCC(C2CCOC3(CCOCC3)C2)C1
InChIInChI=1S/C14H23BrO2/c15-13-2-1-11(9-13)12-3-6-17-14(10-12)4-7-16-8-5-14/h11-13H,1-10H2
InChIKeyIJMKXHPTIGKXNN-UHFFFAOYSA-N
MW303.24 g/mol
LogP3.53
Rot. Bonds1

About 4-(3-bromocyclopentyl)-1,9-dioxaspiro[5.5]undecane

4-(3-bromocyclopentyl)-1,9-dioxaspiro[5.5]undecane (PubChem CID 79924284) has the molecular formula C14H23BrO2 and a molecular weight of 303.24 g/mol. Its IUPAC name is 4-(3-bromocyclopentyl)-1,9-dioxaspiro[5.5]undecane.

Molecular Properties

Compound Name4-(3-bromocyclopentyl)-1,9-dioxaspiro[5.5]undecane
PubChem CID79924284
Molecular FormulaC14H23BrO2
Molecular Weight303.24 g/mol
Exact Mass302.09
IUPAC Name4-(3-bromocyclopentyl)-1,9-dioxaspiro[5.5]undecane
SMILESBrC1CCC(C2CCOC3(CCOCC3)C2)C1
InChIInChI=1S/C14H23BrO2/c15-13-2-1-11(9-13)12-3-6-17-14(10-12)4-7-16-8-5-14/h11-13H,1-10H2
InChIKeyIJMKXHPTIGKXNN-UHFFFAOYSA-N
XLogP3.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromocycloheptyl)-1,9-dioxaspiro[5.5]undecane
CID 79923911
4-(3-bromocyclopentyl)-1-oxaspiro[5.5]undecane
CID 79924283
3-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylcyclopentan-1-amine
CID 79922466
4-(2-bromocyclopentyl)-1,9-dioxaspiro[5.5]undecane
CID 79920154
1,9-dioxaspiro[5.5]undecane-4-carbonitrile
CID 79903637
2-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-methylcyclohexan-1-amine
CID 81014927
4-(2-chlorocyclohexyl)-1,9-dioxaspiro[5.5]undecane
CID 79919791
3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclopentan-1-amine
CID 79923611
2-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylcycloheptan-1-amine
CID 79919575
4-methyl-1,9-dioxaspiro[5.5]undecane
CID 131067264
4-iodo-1,9-dioxaspiro[5.5]undecane
CID 79923455
9-(2-bromocyclohexyl)-2,6-dioxaspiro[4.5]decane
CID 79919559

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromocyclopentyl)-1,9-dioxaspiro[5.5]undecane?
The IUPAC name of 4-(3-bromocyclopentyl)-1,9-dioxaspiro[5.5]undecane (CID 79924284) is 4-(3-bromocyclopentyl)-1,9-dioxaspiro[5.5]undecane.
What is the SMILES notation for 4-(3-bromocyclopentyl)-1,9-dioxaspiro[5.5]undecane?
The canonical SMILES for 4-(3-bromocyclopentyl)-1,9-dioxaspiro[5.5]undecane is BrC1CCC(C2CCOC3(CCOCC3)C2)C1.
What is the InChIKey of 4-(3-bromocyclopentyl)-1,9-dioxaspiro[5.5]undecane?
The InChIKey is IJMKXHPTIGKXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrO2/c15-13-2-1-11(9-13)12-3-6-17-14(10-12)4-7-16-8-5-14/h11-13H,1-10H2.
What are the key properties of 4-(3-bromocyclopentyl)-1,9-dioxaspiro[5.5]undecane?
4-(3-bromocyclopentyl)-1,9-dioxaspiro[5.5]undecane has a molecular weight of 303.24 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromocyclopentyl)-1,9-dioxaspiro[5.5]undecane is sourced from PubChem (CID 79924284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).