methyl 9-methyl-1,5-dioxaspiro[5.5]undecane-3-carboxylate

C12H20O4 — CID 10466322

IUPACmethyl 9-methyl-1,5-dioxaspiro[5.5]undecane-3-carboxylate
SMILESCOC(=O)C1COC2(CCC(C)CC2)OC1
InChIInChI=1S/C12H20O4/c1-9-3-5-12(6-4-9)15-7-10(8-16-12)11(13)14-2/h9-10H,3-8H2,1-2H3
InChIKeyKRFZDHASCNVFOH-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.73
Rot. Bonds1

About methyl 9-methyl-1,5-dioxaspiro[5.5]undecane-3-carboxylate

methyl 9-methyl-1,5-dioxaspiro[5.5]undecane-3-carboxylate (PubChem CID 10466322) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl 9-methyl-1,5-dioxaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-methyl-1,5-dioxaspiro[5.5]undecane-3-carboxylate
PubChem CID10466322
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namemethyl 9-methyl-1,5-dioxaspiro[5.5]undecane-3-carboxylate
SMILESCOC(=O)C1COC2(CCC(C)CC2)OC1
InChIInChI=1S/C12H20O4/c1-9-3-5-12(6-4-9)15-7-10(8-16-12)11(13)14-2/h9-10H,3-8H2,1-2H3
InChIKeyKRFZDHASCNVFOH-UHFFFAOYSA-N
XLogP1.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate
CID 54244189
methyl 8-methyl-1-oxa-4-azaspiro[4.4]nonane-3-carboxylate
CID 165444556
methyl (3S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate
CID 137392124
methyl (3S)-7-methyl-2-azaspiro[3.5]nonane-3-carboxylate
CID 125425441
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
cis-methyl (1R,3S)-3-methylcyclohexane-1-carboxylate
CID 91799283
methyl (1S)-3-methylcyclohexane-1-carboxylate
CID 89338226
methyl 2-oxaspiro[3.3]heptane-6-carboxylate
CID 135392775
methyl 8-methyl-3-oxo-1-oxaspiro[4.4]nonane-4-carboxylate
CID 164646102
methyl 4-(aminomethyl)-4-hydroxycyclohexane-1-carboxylate;hydrochloride
CID 75537501
methyl 2-oxaspiro[3.4]octane-6-carboxylate
CID 165356428
methyl 6-(oxiran-2-yl)spiro[3.3]heptane-2-carboxylate
CID 166453010

Frequently Asked Questions

What is the IUPAC name of methyl 9-methyl-1,5-dioxaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of methyl 9-methyl-1,5-dioxaspiro[5.5]undecane-3-carboxylate (CID 10466322) is methyl 9-methyl-1,5-dioxaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for methyl 9-methyl-1,5-dioxaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for methyl 9-methyl-1,5-dioxaspiro[5.5]undecane-3-carboxylate is COC(=O)C1COC2(CCC(C)CC2)OC1.
What is the InChIKey of methyl 9-methyl-1,5-dioxaspiro[5.5]undecane-3-carboxylate?
The InChIKey is KRFZDHASCNVFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-9-3-5-12(6-4-9)15-7-10(8-16-12)11(13)14-2/h9-10H,3-8H2,1-2H3.
What are the key properties of methyl 9-methyl-1,5-dioxaspiro[5.5]undecane-3-carboxylate?
methyl 9-methyl-1,5-dioxaspiro[5.5]undecane-3-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-methyl-1,5-dioxaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 10466322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).