3-(chloromethyl)-7-(2-methylpropyl)-1,4-dioxaspiro[4.5]decane

C13H23ClO2 — CID 107430679

IUPAC3-(chloromethyl)-7-(2-methylpropyl)-1,4-dioxaspiro[4.5]decane
SMILESCC(C)CC1CCCC2(C1)OCC(CCl)O2
InChIInChI=1S/C13H23ClO2/c1-10(2)6-11-4-3-5-13(7-11)15-9-12(8-14)16-13/h10-12H,3-9H2,1-2H3
InChIKeyROTNKNSTKPXODM-UHFFFAOYSA-N
MW246.78 g/mol
LogP3.57
Rot. Bonds3

About 3-(chloromethyl)-7-(2-methylpropyl)-1,4-dioxaspiro[4.5]decane

3-(chloromethyl)-7-(2-methylpropyl)-1,4-dioxaspiro[4.5]decane (PubChem CID 107430679) has the molecular formula C13H23ClO2 and a molecular weight of 246.78 g/mol. Its IUPAC name is 3-(chloromethyl)-7-(2-methylpropyl)-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name3-(chloromethyl)-7-(2-methylpropyl)-1,4-dioxaspiro[4.5]decane
PubChem CID107430679
Molecular FormulaC13H23ClO2
Molecular Weight246.78 g/mol
Exact Mass246.14
IUPAC Name3-(chloromethyl)-7-(2-methylpropyl)-1,4-dioxaspiro[4.5]decane
SMILESCC(C)CC1CCCC2(C1)OCC(CCl)O2
InChIInChI=1S/C13H23ClO2/c1-10(2)6-11-4-3-5-13(7-11)15-9-12(8-14)16-13/h10-12H,3-9H2,1-2H3
InChIKeyROTNKNSTKPXODM-UHFFFAOYSA-N
XLogP3.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.78
LogP ≤ 53.57
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

5-(2-methylpropyl)-1-oxaspiro[2.5]octane
CID 107430385
(3R)-1,1-difluoro-3-(2-methylpropyl)cyclohexane
CID 121406277
(3R)-3-(chloromethyl)-1,4,8-trioxaspiro[4.5]decane
CID 129382017
3-(chloromethyl)-1,4,8-trioxaspiro[4.5]decane
CID 82775173
3-(chloromethyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 82778141
(2S,4S)-4-(chloromethyl)-2-methyl-2-(2-methylpropyl)-1,3-dioxolane
CID 932583
1-chloro-3-(2-methylpropyl)cyclohexane-1-carbonitrile
CID 107430290
3-ethyl-1,4-dioxaspiro[4.4]nonane
CID 20802298
(8-methyl-1,4-dioxaspiro[4.6]undecan-3-yl)methanamine
CID 82777122
2-(2,4-dimethylpentan-2-yl)-1,8-dioxaspiro[3.4]octane
CID 91407025
(3S)-3-ethyl-1,4-dioxaspiro[4.5]decane
CID 129156956
[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl-(2-methylpropyl)azanium
CID 7123687

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-7-(2-methylpropyl)-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 3-(chloromethyl)-7-(2-methylpropyl)-1,4-dioxaspiro[4.5]decane (CID 107430679) is 3-(chloromethyl)-7-(2-methylpropyl)-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 3-(chloromethyl)-7-(2-methylpropyl)-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 3-(chloromethyl)-7-(2-methylpropyl)-1,4-dioxaspiro[4.5]decane is CC(C)CC1CCCC2(C1)OCC(CCl)O2.
What is the InChIKey of 3-(chloromethyl)-7-(2-methylpropyl)-1,4-dioxaspiro[4.5]decane?
The InChIKey is ROTNKNSTKPXODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClO2/c1-10(2)6-11-4-3-5-13(7-11)15-9-12(8-14)16-13/h10-12H,3-9H2,1-2H3.
What are the key properties of 3-(chloromethyl)-7-(2-methylpropyl)-1,4-dioxaspiro[4.5]decane?
3-(chloromethyl)-7-(2-methylpropyl)-1,4-dioxaspiro[4.5]decane has a molecular weight of 246.78 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-7-(2-methylpropyl)-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 107430679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).