methyl 4,8-dimethyl-2-oxo-1-oxaspiro[4.5]deca-3,7-diene-3-carboxylate

C13H16O4 — CID 11064398

IUPACmethyl 4,8-dimethyl-2-oxo-1-oxaspiro[4.5]deca-3,7-diene-3-carboxylate
SMILESCOC(=O)C1=C(C)C2(CC=C(C)CC2)OC1=O
InChIInChI=1S/C13H16O4/c1-8-4-6-13(7-5-8)9(2)10(11(14)16-3)12(15)17-13/h4H,5-7H2,1-3H3
InChIKeyBXVBRBCVCBMEOV-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.90
Rot. Bonds1

About methyl 4,8-dimethyl-2-oxo-1-oxaspiro[4.5]deca-3,7-diene-3-carboxylate

methyl 4,8-dimethyl-2-oxo-1-oxaspiro[4.5]deca-3,7-diene-3-carboxylate (PubChem CID 11064398) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 4,8-dimethyl-2-oxo-1-oxaspiro[4.5]deca-3,7-diene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,8-dimethyl-2-oxo-1-oxaspiro[4.5]deca-3,7-diene-3-carboxylate
PubChem CID11064398
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl 4,8-dimethyl-2-oxo-1-oxaspiro[4.5]deca-3,7-diene-3-carboxylate
SMILESCOC(=O)C1=C(C)C2(CC=C(C)CC2)OC1=O
InChIInChI=1S/C13H16O4/c1-8-4-6-13(7-5-8)9(2)10(11(14)16-3)12(15)17-13/h4H,5-7H2,1-3H3
InChIKeyBXVBRBCVCBMEOV-UHFFFAOYSA-N
XLogP1.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl 4,8-dimethyl-2-oxo-1-oxaspiro[4.5]deca-3,7-diene-3-carboxylate with MolForge

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Related Compounds

(5S)-4,8-dimethyl-1-oxaspiro[4.5]deca-3,7-dien-2-one
CID 21668635
Agn-PC-03E5J0
CID 11126831
2-Carboethoxy-3-methyl-4,4-pentamethylene-2-buten-4-olide
CID 12336144
Methyl 5-butyl-2-oxo-5-prop-2-enylfuran-3-carboxylate
CID 11310956
2-Furanone, 4-methyl-5-(1-butene-2-yl)-5-(2-methyl-2-propenyl)-
CID 591976
2(5H)-Furanone, 4-methyl-5,5-bis(2-methyl-2-propenyl)-
CID 591980
(5R)-4,8-dimethyl-1-oxaspiro[4.5]deca-3,7-dien-2-one
CID 642878
methyl 2,2-diethyl-4-methyl-6-oxo-3H-pyran-3-carboxylate
CID 14091969
Methyl 2-oxo-1-oxaspiro[4.5]deca-3,8-diene-6-carboxylate
CID 15721054
Ethyl 2-oxo-1,8-dioxaspiro[4.5]dec-3-ene-3-carboxylate
CID 66762200
Ethyl 2-(oxomethylidene)-1-oxaspiro[4.5]dec-3-ene-3-carboxylate
CID 141461956
3-(1,2-Dimethylcyclohex-2-en-1-yl)oxy-3-oxopropanoic acid
CID 154334157

Frequently Asked Questions

What is the IUPAC name of methyl 4,8-dimethyl-2-oxo-1-oxaspiro[4.5]deca-3,7-diene-3-carboxylate?
The IUPAC name of methyl 4,8-dimethyl-2-oxo-1-oxaspiro[4.5]deca-3,7-diene-3-carboxylate (CID 11064398) is methyl 4,8-dimethyl-2-oxo-1-oxaspiro[4.5]deca-3,7-diene-3-carboxylate.
What is the SMILES notation for methyl 4,8-dimethyl-2-oxo-1-oxaspiro[4.5]deca-3,7-diene-3-carboxylate?
The canonical SMILES for methyl 4,8-dimethyl-2-oxo-1-oxaspiro[4.5]deca-3,7-diene-3-carboxylate is COC(=O)C1=C(C)C2(CC=C(C)CC2)OC1=O.
What is the InChIKey of methyl 4,8-dimethyl-2-oxo-1-oxaspiro[4.5]deca-3,7-diene-3-carboxylate?
The InChIKey is BXVBRBCVCBMEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-8-4-6-13(7-5-8)9(2)10(11(14)16-3)12(15)17-13/h4H,5-7H2,1-3H3.
What are the key properties of methyl 4,8-dimethyl-2-oxo-1-oxaspiro[4.5]deca-3,7-diene-3-carboxylate?
methyl 4,8-dimethyl-2-oxo-1-oxaspiro[4.5]deca-3,7-diene-3-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,8-dimethyl-2-oxo-1-oxaspiro[4.5]deca-3,7-diene-3-carboxylate is sourced from PubChem (CID 11064398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).