3-(chloromethyl)-1,4,8-trioxaspiro[4.5]decane

C8H13ClO3 — CID 82775173

IUPAC3-(chloromethyl)-1,4,8-trioxaspiro[4.5]decane
SMILESClCC1COC2(CCOCC2)O1
InChIInChI=1S/C8H13ClO3/c9-5-7-6-11-8(12-7)1-3-10-4-2-8/h7H,1-6H2
InChIKeyXOEVLUURQNKVCN-UHFFFAOYSA-N
MW192.64 g/mol
LogP1.15
Rot. Bonds1

About 3-(chloromethyl)-1,4,8-trioxaspiro[4.5]decane

3-(chloromethyl)-1,4,8-trioxaspiro[4.5]decane (PubChem CID 82775173) has the molecular formula C8H13ClO3 and a molecular weight of 192.64 g/mol. Its IUPAC name is 3-(chloromethyl)-1,4,8-trioxaspiro[4.5]decane.

Molecular Properties

Compound Name3-(chloromethyl)-1,4,8-trioxaspiro[4.5]decane
PubChem CID82775173
Molecular FormulaC8H13ClO3
Molecular Weight192.64 g/mol
Exact Mass192.06
IUPAC Name3-(chloromethyl)-1,4,8-trioxaspiro[4.5]decane
SMILESClCC1COC2(CCOCC2)O1
InChIInChI=1S/C8H13ClO3/c9-5-7-6-11-8(12-7)1-3-10-4-2-8/h7H,1-6H2
InChIKeyXOEVLUURQNKVCN-UHFFFAOYSA-N
XLogP1.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.64
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(chloromethyl)-1,4,8-trioxaspiro[4.5]decane
CID 129382017
3-(chloromethyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 82778141
2-methyl-N-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)propan-1-amine
CID 115919754
CID 59269509
CID 59269509
(2S)-3,3-dimethyl-N-[[(3R)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]butan-2-amine
CID 97338709
3,5-dichloro-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]pyridin-2-amine
CID 124847947
1-cyclopentyl-N-(1,4,8-trioxaspiro[4.5]decan-3-ylmethyl)ethanamine
CID 75517003
(1S,2R,4S)-N-[[(3R)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]bicyclo[2.2.1]heptan-2-amine
CID 98870500
2,2,2-trifluoro-N-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylsulfamoyl)ethanamine
CID 154755746
3-ethenyl-1,4,8-trioxaspiro[4.5]decane
CID 143310490
3-ethyl-1,4-dioxaspiro[4.4]nonane
CID 20802298
3-(chloromethyl)-7-(2-methylpropyl)-1,4-dioxaspiro[4.5]decane
CID 107430679

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1,4,8-trioxaspiro[4.5]decane?
The IUPAC name of 3-(chloromethyl)-1,4,8-trioxaspiro[4.5]decane (CID 82775173) is 3-(chloromethyl)-1,4,8-trioxaspiro[4.5]decane.
What is the SMILES notation for 3-(chloromethyl)-1,4,8-trioxaspiro[4.5]decane?
The canonical SMILES for 3-(chloromethyl)-1,4,8-trioxaspiro[4.5]decane is ClCC1COC2(CCOCC2)O1.
What is the InChIKey of 3-(chloromethyl)-1,4,8-trioxaspiro[4.5]decane?
The InChIKey is XOEVLUURQNKVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO3/c9-5-7-6-11-8(12-7)1-3-10-4-2-8/h7H,1-6H2.
What are the key properties of 3-(chloromethyl)-1,4,8-trioxaspiro[4.5]decane?
3-(chloromethyl)-1,4,8-trioxaspiro[4.5]decane has a molecular weight of 192.64 g/mol, XLogP of 1.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1,4,8-trioxaspiro[4.5]decane is sourced from PubChem (CID 82775173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).