methyl 4-methyl-2-oxo-1-oxaspiro[5.5]undec-3-ene-5-carboxylate

C13H18O4 — CID 574542

IUPACmethyl 4-methyl-2-oxo-1-oxaspiro[5.5]undec-3-ene-5-carboxylate
SMILESCOC(=O)C1C(C)=CC(=O)OC12CCCCC2
InChIInChI=1S/C13H18O4/c1-9-8-10(14)17-13(6-4-3-5-7-13)11(9)12(15)16-2/h8,11H,3-7H2,1-2H3
InChIKeyKPKLDMRVROWGQD-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.98
Rot. Bonds1

About methyl 4-methyl-2-oxo-1-oxaspiro[5.5]undec-3-ene-5-carboxylate

methyl 4-methyl-2-oxo-1-oxaspiro[5.5]undec-3-ene-5-carboxylate (PubChem CID 574542) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is methyl 4-methyl-2-oxo-1-oxaspiro[5.5]undec-3-ene-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-oxo-1-oxaspiro[5.5]undec-3-ene-5-carboxylate
PubChem CID574542
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namemethyl 4-methyl-2-oxo-1-oxaspiro[5.5]undec-3-ene-5-carboxylate
SMILESCOC(=O)C1C(C)=CC(=O)OC12CCCCC2
InChIInChI=1S/C13H18O4/c1-9-8-10(14)17-13(6-4-3-5-7-13)11(9)12(15)16-2/h8,11H,3-7H2,1-2H3
InChIKeyKPKLDMRVROWGQD-UHFFFAOYSA-N
XLogP1.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (6S,8S,8aR)-6-acetyloxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 162935736
methyl (3S,8S,8aR)-5-methyl-3-(3-methylbutanoyloxy)-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 162957860
methyl (3S,8S,8aR)-3-acetyloxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 162958858
methyl (3S,8S,8aR)-5-methyl-3-(2-methylpropanoyloxy)-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 163029327
methyl (3S,8S,8aR)-5-methyl-3-[(2R)-2-methylbutanoyl]oxy-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 163048937
Methyl 3-methyl-2-oxo-1-oxaspiro(4.5)dec-3-ene-4-carboxylate
CID 596948
Ethyl 2-cyclohexyl-2,5-dihydrofuran-3-carboxylate
CID 44240897
methyl (5Z)-12-oxo-11-oxatricyclo[8.2.2.02,9]tetradeca-5,13-diene-14-carboxylate
CID 14786941
tert-butyl (4aR,8aS)-4-methyl-2-oxo-6,7,8,8a-tetrahydro-5H-chromene-4a-carboxylate
CID 24862298
Methyl 2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate
CID 46192660
(1S*,5R*)-Methyl 3-acetyl-4,4-dimethyl-1,5-bis(3-methylbut-2-en-1-yl)-2-((3-methylbut-2-en-1-yl)oxy)cyclohex-2-enecarboxylate
CID 53364438
(1S*,5R*)-Methyl 3-acetyl-1,4,4-trimethyl-5-(3-methylbut-2-en-1-yl)-2-((3-methylbut-2-en-1-yl)oxy)cyclohex-2-enecarboxylate
CID 53364452

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-oxo-1-oxaspiro[5.5]undec-3-ene-5-carboxylate?
The IUPAC name of methyl 4-methyl-2-oxo-1-oxaspiro[5.5]undec-3-ene-5-carboxylate (CID 574542) is methyl 4-methyl-2-oxo-1-oxaspiro[5.5]undec-3-ene-5-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-oxo-1-oxaspiro[5.5]undec-3-ene-5-carboxylate?
The canonical SMILES for methyl 4-methyl-2-oxo-1-oxaspiro[5.5]undec-3-ene-5-carboxylate is COC(=O)C1C(C)=CC(=O)OC12CCCCC2.
What is the InChIKey of methyl 4-methyl-2-oxo-1-oxaspiro[5.5]undec-3-ene-5-carboxylate?
The InChIKey is KPKLDMRVROWGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-9-8-10(14)17-13(6-4-3-5-7-13)11(9)12(15)16-2/h8,11H,3-7H2,1-2H3.
What are the key properties of methyl 4-methyl-2-oxo-1-oxaspiro[5.5]undec-3-ene-5-carboxylate?
methyl 4-methyl-2-oxo-1-oxaspiro[5.5]undec-3-ene-5-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-oxo-1-oxaspiro[5.5]undec-3-ene-5-carboxylate is sourced from PubChem (CID 574542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).