methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylpropanoate

C13H20O4 — CID 121477714

IUPACmethyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)C1=CCC2(CC1)OCCO2
InChIInChI=1S/C13H20O4/c1-12(2,11(14)15-3)10-4-6-13(7-5-10)16-8-9-17-13/h4H,5-9H2,1-3H3
InChIKeyYIFMKYUAFYYWBC-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.04
Rot. Bonds2

About methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylpropanoate

methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylpropanoate (PubChem CID 121477714) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylpropanoate
PubChem CID121477714
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namemethyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)C1=CCC2(CC1)OCCO2
InChIInChI=1S/C13H20O4/c1-12(2,11(14)15-3)10-4-6-13(7-5-10)16-8-9-17-13/h4H,5-9H2,1-3H3
InChIKeyYIFMKYUAFYYWBC-UHFFFAOYSA-N
XLogP2.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylpropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylpropanoate?
The IUPAC name of methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylpropanoate (CID 121477714) is methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylpropanoate.
What is the SMILES notation for methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylpropanoate?
The canonical SMILES for methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylpropanoate is COC(=O)C(C)(C)C1=CCC2(CC1)OCCO2.
What is the InChIKey of methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylpropanoate?
The InChIKey is YIFMKYUAFYYWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-12(2,11(14)15-3)10-4-6-13(7-5-10)16-8-9-17-13/h4H,5-9H2,1-3H3.
What are the key properties of methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylpropanoate?
methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylpropanoate has a molecular weight of 240.30 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylpropanoate is sourced from PubChem (CID 121477714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).