9-(3-bromo-1-methylcyclopentyl)-2,6-dioxaspiro[4.5]decane

C14H23BrO2 — CID 116540544

IUPAC9-(3-bromo-1-methylcyclopentyl)-2,6-dioxaspiro[4.5]decane
SMILESCC1(C2CCOC3(CCOC3)C2)CCC(Br)C1
InChIInChI=1S/C14H23BrO2/c1-13(4-2-12(15)9-13)11-3-6-17-14(8-11)5-7-16-10-14/h11-12H,2-10H2,1H3
InChIKeyLEWNIAMLLJGRCS-UHFFFAOYSA-N
MW303.24 g/mol
LogP3.53
Rot. Bonds1

About 9-(3-bromo-1-methylcyclopentyl)-2,6-dioxaspiro[4.5]decane

9-(3-bromo-1-methylcyclopentyl)-2,6-dioxaspiro[4.5]decane (PubChem CID 116540544) has the molecular formula C14H23BrO2 and a molecular weight of 303.24 g/mol. Its IUPAC name is 9-(3-bromo-1-methylcyclopentyl)-2,6-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name9-(3-bromo-1-methylcyclopentyl)-2,6-dioxaspiro[4.5]decane
PubChem CID116540544
Molecular FormulaC14H23BrO2
Molecular Weight303.24 g/mol
Exact Mass302.09
IUPAC Name9-(3-bromo-1-methylcyclopentyl)-2,6-dioxaspiro[4.5]decane
SMILESCC1(C2CCOC3(CCOC3)C2)CCC(Br)C1
InChIInChI=1S/C14H23BrO2/c1-13(4-2-12(15)9-13)11-3-6-17-14(8-11)5-7-16-10-14/h11-12H,2-10H2,1H3
InChIKeyLEWNIAMLLJGRCS-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

1-(2,6-dioxaspiro[4.5]decan-9-yl)cyclobutan-1-ol
CID 79912746
9-methyl-2,6-dioxaspiro[4.5]decane
CID 177019737
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-4,4-dimethylcyclohexan-1-ol
CID 79912494
3-methyl-3-(1-oxaspiro[5.5]undecan-4-yl)cyclopentan-1-amine
CID 116538915
(5S,9S)-2,6-dioxaspiro[4.5]decan-9-ol
CID 95335760
1-(2,6-dioxaspiro[4.5]decan-9-yl)-4-propylcyclohexan-1-ol
CID 79899722
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-methylcyclohexan-1-ol
CID 79901774
3-(2,6-dioxaspiro[4.5]decan-9-yl)-3-fluoropyrrolidine
CID 112564317
3-(2,6-dioxaspiro[4.5]decan-9-yl)oxane-3-carbonitrile
CID 114277383
3-amino-1-(2,6-dioxaspiro[4.5]decan-9-yl)cyclohexan-1-ol
CID 80561361
3-(2,6-dioxaspiro[4.5]decan-9-yl)piperidin-3-ol
CID 79902057
1-(2,6-dioxaspiro[4.5]decan-9-yl)-N,4-dimethylpiperidin-4-amine
CID 115304909

Frequently Asked Questions

What is the IUPAC name of 9-(3-bromo-1-methylcyclopentyl)-2,6-dioxaspiro[4.5]decane?
The IUPAC name of 9-(3-bromo-1-methylcyclopentyl)-2,6-dioxaspiro[4.5]decane (CID 116540544) is 9-(3-bromo-1-methylcyclopentyl)-2,6-dioxaspiro[4.5]decane.
What is the SMILES notation for 9-(3-bromo-1-methylcyclopentyl)-2,6-dioxaspiro[4.5]decane?
The canonical SMILES for 9-(3-bromo-1-methylcyclopentyl)-2,6-dioxaspiro[4.5]decane is CC1(C2CCOC3(CCOC3)C2)CCC(Br)C1.
What is the InChIKey of 9-(3-bromo-1-methylcyclopentyl)-2,6-dioxaspiro[4.5]decane?
The InChIKey is LEWNIAMLLJGRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrO2/c1-13(4-2-12(15)9-13)11-3-6-17-14(8-11)5-7-16-10-14/h11-12H,2-10H2,1H3.
What are the key properties of 9-(3-bromo-1-methylcyclopentyl)-2,6-dioxaspiro[4.5]decane?
9-(3-bromo-1-methylcyclopentyl)-2,6-dioxaspiro[4.5]decane 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 9-(3-bromo-1-methylcyclopentyl)-2,6-dioxaspiro[4.5]decane is sourced from PubChem (CID 116540544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).