methyl 2-(2-methylpropyl)-1-oxaspiro[2.5]octane-2-carboxylate

C13H22O3 — CID 165444419

IUPACmethyl 2-(2-methylpropyl)-1-oxaspiro[2.5]octane-2-carboxylate
SMILESCOC(=O)C1(CC(C)C)OC12CCCCC2
InChIInChI=1S/C13H22O3/c1-10(2)9-13(11(14)15-3)12(16-13)7-5-4-6-8-12/h10H,4-9H2,1-3H3
InChIKeyHHPPFPPYDNYVDM-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.68
Rot. Bonds3

About methyl 2-(2-methylpropyl)-1-oxaspiro[2.5]octane-2-carboxylate

methyl 2-(2-methylpropyl)-1-oxaspiro[2.5]octane-2-carboxylate (PubChem CID 165444419) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 2-(2-methylpropyl)-1-oxaspiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-methylpropyl)-1-oxaspiro[2.5]octane-2-carboxylate
PubChem CID165444419
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl 2-(2-methylpropyl)-1-oxaspiro[2.5]octane-2-carboxylate
SMILESCOC(=O)C1(CC(C)C)OC12CCCCC2
InChIInChI=1S/C13H22O3/c1-10(2)9-13(11(14)15-3)12(16-13)7-5-4-6-8-12/h10H,4-9H2,1-3H3
InChIKeyHHPPFPPYDNYVDM-UHFFFAOYSA-N
XLogP2.68
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(2-methylpropyl)cyclohexane-1-carboxylate
CID 125474845
methyl 2-propan-2-yl-1-oxaspiro[2.5]octane-2-carboxylate
CID 79298854
methyl 4,4-dimethyl-2-(2-methylpropyl)-1-oxaspiro[2.3]hexane-2-carboxylate
CID 165447944
methyl 2-chloro-1-oxaspiro[2.5]octane-2-carboxylate
CID 103354902
ethyl 2-ethyl-1-oxaspiro[2.7]decane-2-carboxylate
CID 79299007
methyl 2-ethyl-1-oxa-6-thiaspiro[2.5]octane-2-carboxylate
CID 165447920
methyl 1-(butan-2-ylamino)cyclooctane-1-carboxylate
CID 54908156
methyl 1-(1-aminoethyl)cyclobutane-1-carboxylate
CID 115012255
methyl 1-prop-2-enylcyclohexane-1-carboxylate
CID 10932067
methyl 1-(methylsulfonyloxymethyl)cyclohexane-1-carboxylate
CID 58928118
methyl 1-(difluoromethyl)cyclopentane-1-carboxylate
CID 130648445
methyl 1-(2-methylpropyl)cyclopent-3-ene-1-carboxylate
CID 59050089

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methylpropyl)-1-oxaspiro[2.5]octane-2-carboxylate?
The IUPAC name of methyl 2-(2-methylpropyl)-1-oxaspiro[2.5]octane-2-carboxylate (CID 165444419) is methyl 2-(2-methylpropyl)-1-oxaspiro[2.5]octane-2-carboxylate.
What is the SMILES notation for methyl 2-(2-methylpropyl)-1-oxaspiro[2.5]octane-2-carboxylate?
The canonical SMILES for methyl 2-(2-methylpropyl)-1-oxaspiro[2.5]octane-2-carboxylate is COC(=O)C1(CC(C)C)OC12CCCCC2.
What is the InChIKey of methyl 2-(2-methylpropyl)-1-oxaspiro[2.5]octane-2-carboxylate?
The InChIKey is HHPPFPPYDNYVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-10(2)9-13(11(14)15-3)12(16-13)7-5-4-6-8-12/h10H,4-9H2,1-3H3.
What are the key properties of methyl 2-(2-methylpropyl)-1-oxaspiro[2.5]octane-2-carboxylate?
methyl 2-(2-methylpropyl)-1-oxaspiro[2.5]octane-2-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methylpropyl)-1-oxaspiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 165444419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).