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

C16H27BrO2 — CID 79923911

IUPAC4-(3-bromocycloheptyl)-1,9-dioxaspiro[5.5]undecane
SMILESBrC1CCCCC(C2CCOC3(CCOCC3)C2)C1
InChIInChI=1S/C16H27BrO2/c17-15-4-2-1-3-13(11-15)14-5-8-19-16(12-14)6-9-18-10-7-16/h13-15H,1-12H2
InChIKeyMGMDFDXPVCRZFM-UHFFFAOYSA-N
MW331.29 g/mol
LogP4.31
Rot. Bonds1

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

4-(3-bromocycloheptyl)-1,9-dioxaspiro[5.5]undecane (PubChem CID 79923911) has the molecular formula C16H27BrO2 and a molecular weight of 331.29 g/mol. Its IUPAC name is 4-(3-bromocycloheptyl)-1,9-dioxaspiro[5.5]undecane.

Molecular Properties

Compound Name4-(3-bromocycloheptyl)-1,9-dioxaspiro[5.5]undecane
PubChem CID79923911
Molecular FormulaC16H27BrO2
Molecular Weight331.29 g/mol
Exact Mass330.12
IUPAC Name4-(3-bromocycloheptyl)-1,9-dioxaspiro[5.5]undecane
SMILESBrC1CCCCC(C2CCOC3(CCOCC3)C2)C1
InChIInChI=1S/C16H27BrO2/c17-15-4-2-1-3-13(11-15)14-5-8-19-16(12-14)6-9-18-10-7-16/h13-15H,1-12H2
InChIKeyMGMDFDXPVCRZFM-UHFFFAOYSA-N
XLogP4.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 54.31
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-bromocyclopentyl)-1,9-dioxaspiro[5.5]undecane
CID 79924284
4-(3-bromocyclopentyl)-1-oxaspiro[5.5]undecane
CID 79924283
4-(2-bromocyclopentyl)-1,9-dioxaspiro[5.5]undecane
CID 79920154
3-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylcyclopentan-1-amine
CID 79922466
4-(2-chlorocyclohexyl)-1,9-dioxaspiro[5.5]undecane
CID 79919791
9-(2-bromocyclohexyl)-2,6-dioxaspiro[4.5]decane
CID 79919559
2-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methylcycloheptan-1-amine
CID 79919575
N-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cycloheptan-1-amine
CID 79923380
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-iodo-1,9-dioxaspiro[5.5]undecane
CID 79923455
4-methyl-1,9-dioxaspiro[5.5]undecane
CID 131067264

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromocycloheptyl)-1,9-dioxaspiro[5.5]undecane?
The IUPAC name of 4-(3-bromocycloheptyl)-1,9-dioxaspiro[5.5]undecane (CID 79923911) is 4-(3-bromocycloheptyl)-1,9-dioxaspiro[5.5]undecane.
What is the SMILES notation for 4-(3-bromocycloheptyl)-1,9-dioxaspiro[5.5]undecane?
The canonical SMILES for 4-(3-bromocycloheptyl)-1,9-dioxaspiro[5.5]undecane is BrC1CCCCC(C2CCOC3(CCOCC3)C2)C1.
What is the InChIKey of 4-(3-bromocycloheptyl)-1,9-dioxaspiro[5.5]undecane?
The InChIKey is MGMDFDXPVCRZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrO2/c17-15-4-2-1-3-13(11-15)14-5-8-19-16(12-14)6-9-18-10-7-16/h13-15H,1-12H2.
What are the key properties of 4-(3-bromocycloheptyl)-1,9-dioxaspiro[5.5]undecane?
4-(3-bromocycloheptyl)-1,9-dioxaspiro[5.5]undecane has a molecular weight of 331.29 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromocycloheptyl)-1,9-dioxaspiro[5.5]undecane is sourced from PubChem (CID 79923911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).