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

C13H18O4 — CID 597483

IUPACmethyl 4-methyl-2-oxo-1-oxaspiro[5.5]undec-4-ene-5-carboxylate
SMILESCOC(=O)C1=C(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/h3-8H2,1-2H3
InChIKeyTVKZIUFFGVGHPK-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.13
Rot. Bonds1

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

methyl 4-methyl-2-oxo-1-oxaspiro[5.5]undec-4-ene-5-carboxylate (PubChem CID 597483) 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-4-ene-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-oxo-1-oxaspiro[5.5]undec-4-ene-5-carboxylate
PubChem CID597483
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namemethyl 4-methyl-2-oxo-1-oxaspiro[5.5]undec-4-ene-5-carboxylate
SMILESCOC(=O)C1=C(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/h3-8H2,1-2H3
InChIKeyTVKZIUFFGVGHPK-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3-methyl-2-oxo-1-oxaspiro(4.5)dec-3-ene-4-carboxylate
CID 596948
2-Carboethoxy-3-methyl-4,4-pentamethylene-2-buten-4-olide
CID 12336144
3-Methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylic acid
CID 596774
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
Methyl 3-(2-methoxy-2-oxoethyl)-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate
CID 101497110
Methyl 2-[4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)cyclohexyl]acetate
CID 101911876
Ethyl 2-cyclohexylcyclohexene-1-carboxylate
CID 134967217
methyl (S)-3-oxo-1-((S)-2,3,4-trimethyl-5-oxo-2,5-dihydrofuran-2-yl)cyclohexane-1-carboxylate
CID 139598352
4-Methyl-5-methoxycarbonyl-1-oxaspiro(5,5)undec-3-en-2-one
CID 574542
methyl (2Z)-2-(2-oxo-1-oxaspiro[3.5]nonan-3-ylidene)acetate
CID 10488645
(Z)-4-methoxy-2-(1-methoxycyclohexyl)-4-oxobut-2-enoic acid
CID 10562119

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-oxo-1-oxaspiro[5.5]undec-4-ene-5-carboxylate?
The IUPAC name of methyl 4-methyl-2-oxo-1-oxaspiro[5.5]undec-4-ene-5-carboxylate (CID 597483) is methyl 4-methyl-2-oxo-1-oxaspiro[5.5]undec-4-ene-5-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-oxo-1-oxaspiro[5.5]undec-4-ene-5-carboxylate?
The canonical SMILES for methyl 4-methyl-2-oxo-1-oxaspiro[5.5]undec-4-ene-5-carboxylate is COC(=O)C1=C(C)CC(=O)OC12CCCCC2.
What is the InChIKey of methyl 4-methyl-2-oxo-1-oxaspiro[5.5]undec-4-ene-5-carboxylate?
The InChIKey is TVKZIUFFGVGHPK-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/h3-8H2,1-2H3.
What are the key properties of methyl 4-methyl-2-oxo-1-oxaspiro[5.5]undec-4-ene-5-carboxylate?
methyl 4-methyl-2-oxo-1-oxaspiro[5.5]undec-4-ene-5-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 2.13, 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-4-ene-5-carboxylate is sourced from PubChem (CID 597483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).