methyl 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)butanoate

C13H20O4 — CID 130301291

IUPACmethyl 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)butanoate
SMILESCCC(C(=O)OC)=C1CCC2(CC1)OCCO2
InChIInChI=1S/C13H20O4/c1-3-11(12(14)15-2)10-4-6-13(7-5-10)16-8-9-17-13/h3-9H2,1-2H3
InChIKeyWJKCHYBEPOPTFL-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.18
Rot. Bonds2

About methyl 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)butanoate

methyl 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)butanoate (PubChem CID 130301291) 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]decan-8-ylidene)butanoate.

Molecular Properties

Compound Namemethyl 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)butanoate
PubChem CID130301291
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namemethyl 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)butanoate
SMILESCCC(C(=O)OC)=C1CCC2(CC1)OCCO2
InChIInChI=1S/C13H20O4/c1-3-11(12(14)15-2)10-4-6-13(7-5-10)16-8-9-17-13/h3-9H2,1-2H3
InChIKeyWJKCHYBEPOPTFL-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)butanoate 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]decan-8-ylidene)butanoate?
The IUPAC name of methyl 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)butanoate (CID 130301291) is methyl 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)butanoate.
What is the SMILES notation for methyl 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)butanoate?
The canonical SMILES for methyl 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)butanoate is CCC(C(=O)OC)=C1CCC2(CC1)OCCO2.
What is the InChIKey of methyl 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)butanoate?
The InChIKey is WJKCHYBEPOPTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-11(12(14)15-2)10-4-6-13(7-5-10)16-8-9-17-13/h3-9H2,1-2H3.
What are the key properties of methyl 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)butanoate?
methyl 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)butanoate has a molecular weight of 240.30 g/mol, XLogP of 2.18, 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]decan-8-ylidene)butanoate is sourced from PubChem (CID 130301291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).