methyl 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate

C16H26O4 — CID 11065915

IUPACmethyl 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate
SMILESCOC(=O)C1=C(C)CCC2(OCC(C)(C)CO2)C1(C)C
InChIInChI=1S/C16H26O4/c1-11-7-8-16(19-9-14(2,3)10-20-16)15(4,5)12(11)13(17)18-6/h7-10H2,1-6H3
InChIKeyKYJISSBPLIYWKM-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.07
Rot. Bonds1

About methyl 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate

methyl 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate (PubChem CID 11065915) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is methyl 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate.

Molecular Properties

Compound Namemethyl 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate
PubChem CID11065915
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namemethyl 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate
SMILESCOC(=O)C1=C(C)CCC2(OCC(C)(C)CO2)C1(C)C
InChIInChI=1S/C16H26O4/c1-11-7-8-16(19-9-14(2,3)10-20-16)15(4,5)12(11)13(17)18-6/h7-10H2,1-6H3
InChIKeyKYJISSBPLIYWKM-UHFFFAOYSA-N
XLogP3.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-[1-(1,3-dioxan-2-yl)-5,5,6,6,7,7,8,8,8-nonafluorooctan-3-yl]-5,5-dimethylcyclohexene-1-carboxylate
CID 168162200
(4S)-4-(methoxymethoxy)-7,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one
CID 164674247
ethyl 5,6',6'-trimethyl-4'-oxospiro[3H-furan-2,2'-5,7-dihydro-3H-1-benzofuran]-4-carboxylate
CID 15175274
methyl 2-[[(2R,4S)-4-hydroxy-5,5,6-trimethyloxan-2-yl]methyl]-3-methylbut-2-enoate
CID 59751054
[3-[5-[4,4-dimethyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-6-oxo-2,3-dihydropyran-2-yl]-5-oxo-2H-furan-2-yl] acetate
CID 141771538
Diethyl 3,3-dipropylcyclohexene-1,2-dicarboxylate
CID 175513402
Dimethyl 2',2'-dimethyl-4-trimethylsilylspiro[1,3,4,7-tetrahydroindene-2,5'-1,3-dioxane]-5,6-dicarboxylate
CID 10431601
Methyl 3,3,9-trimethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate
CID 10923075
3-(5,5-Dimethyl-1,3-dioxan-2-yl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 11043248
ethyl 5,5,7'a-trimethylspiro[1,3-dioxane-2,1'-3,5,6,7-tetrahydro-2H-indene]-4'-carboxylate
CID 11045054
Ethyl 4'a-methylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-1'-carboxylate
CID 11129691
(3,3,9,11,11-Pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carbonyl) 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate
CID 15439103

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate?
The IUPAC name of methyl 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate (CID 11065915) is methyl 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate.
What is the SMILES notation for methyl 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate?
The canonical SMILES for methyl 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate is COC(=O)C1=C(C)CCC2(OCC(C)(C)CO2)C1(C)C.
What is the InChIKey of methyl 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate?
The InChIKey is KYJISSBPLIYWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-11-7-8-16(19-9-14(2,3)10-20-16)15(4,5)12(11)13(17)18-6/h7-10H2,1-6H3.
What are the key properties of methyl 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate?
methyl 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate has a molecular weight of 282.38 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylate is sourced from PubChem (CID 11065915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).