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

C14H22O4 — CID 141491534

IUPACmethyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylbutanoate
SMILESCCC(C)(C(=O)OC)C1=CCC2(CC1)OCCO2
InChIInChI=1S/C14H22O4/c1-4-13(2,12(15)16-3)11-5-7-14(8-6-11)17-9-10-18-14/h5H,4,6-10H2,1-3H3
InChIKeyGXPQGUSUKYCRMZ-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.43
Rot. Bonds3

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

methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylbutanoate (PubChem CID 141491534) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylbutanoate
PubChem CID141491534
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namemethyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylbutanoate
SMILESCCC(C)(C(=O)OC)C1=CCC2(CC1)OCCO2
InChIInChI=1S/C14H22O4/c1-4-13(2,12(15)16-3)11-5-7-14(8-6-11)17-9-10-18-14/h5H,4,6-10H2,1-3H3
InChIKeyGXPQGUSUKYCRMZ-UHFFFAOYSA-N
XLogP2.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.43
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-methylbutanoate 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

7'a-Methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydroindene]-1'-one
CID 13033855
1,4-Diethyl-3,5-dimethoxy-6-oxabicyclo[3.2.1]oct-2-en-7-one
CID 339210
Delta^4^-7,7-ethylenedioxy-10-methyl-octal-1-one
CID 11183650
Methyl spiro[1,3,4,5,6,7-hexahydronaphthalene-2,2'-1,3-dioxolane]-4a-carboxylate
CID 12036758
(8'aS)-8'a-methylspiro[1,3-dioxolane-2,6'-3,5,7,8-tetrahydro-2H-naphthalene]-1'-one
CID 12564303
methyl 7'-oxospiro[1,3-dioxolane-2,3'-2,4,5,6-tetrahydro-1H-naphthalene]-4'a-carboxylate
CID 23631525
7'a-Methylspiro[1,3-dioxolane-2,5'-1,4,6,7-tetrahydroindene]-2'-one
CID 134838852
4'a-methylspiro[1,3-dioxolane-2,7'-4,5,6,8-tetrahydro-3H-naphthalene]-2'-one
CID 134859275
Tert-butyl 4-spiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-2-ene]-3'-ylbutanoate
CID 134954880
4-Methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one
CID 135016162
(9'aS)-6',9'a-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,6,8,9-hexahydrobenzo[7]annulene]-7'-one
CID 135020574
Ethyl 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)propanoate
CID 135043718

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylbutanoate?
The IUPAC name of methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylbutanoate (CID 141491534) is methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylbutanoate.
What is the SMILES notation for methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylbutanoate?
The canonical SMILES for methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylbutanoate is CCC(C)(C(=O)OC)C1=CCC2(CC1)OCCO2.
What is the InChIKey of methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylbutanoate?
The InChIKey is GXPQGUSUKYCRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-4-13(2,12(15)16-3)11-5-7-14(8-6-11)17-9-10-18-14/h5H,4,6-10H2,1-3H3.
What are the key properties of methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylbutanoate?
methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylbutanoate has a molecular weight of 254.33 g/mol, XLogP of 2.43, 3 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-methylbutanoate is sourced from PubChem (CID 141491534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).