ethyl 2-(6-methyl-1,4-dioxaspiro[4.5]dec-9-en-6-yl)acetate

C13H20O4 — CID 11160798

IUPACethyl 2-(6-methyl-1,4-dioxaspiro[4.5]dec-9-en-6-yl)acetate
SMILESCCOC(=O)CC1(C)CCC=CC12OCCO2
InChIInChI=1S/C13H20O4/c1-3-15-11(14)10-12(2)6-4-5-7-13(12)16-8-9-17-13/h5,7H,3-4,6,8-10H2,1-2H3
InChIKeyOJUMNDDSZSELLD-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.04
Rot. Bonds3

About ethyl 2-(6-methyl-1,4-dioxaspiro[4.5]dec-9-en-6-yl)acetate

ethyl 2-(6-methyl-1,4-dioxaspiro[4.5]dec-9-en-6-yl)acetate (PubChem CID 11160798) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl 2-(6-methyl-1,4-dioxaspiro[4.5]dec-9-en-6-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-methyl-1,4-dioxaspiro[4.5]dec-9-en-6-yl)acetate
PubChem CID11160798
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nameethyl 2-(6-methyl-1,4-dioxaspiro[4.5]dec-9-en-6-yl)acetate
SMILESCCOC(=O)CC1(C)CCC=CC12OCCO2
InChIInChI=1S/C13H20O4/c1-3-15-11(14)10-12(2)6-4-5-7-13(12)16-8-9-17-13/h5,7H,3-4,6,8-10H2,1-2H3
InChIKeyOJUMNDDSZSELLD-UHFFFAOYSA-N
XLogP2.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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'}

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Related Compounds

Ethyl 8-fluoro-7-methyl-1,4-dioxaspiro[4.5]dec-8-ene-7-carboxylate
CID 170721017
ethyl (7R)-8-fluoro-7-methyl-1,4-dioxaspiro[4.5]dec-8-ene-7-carboxylate
CID 175983312
Spiro[1,3-dioxolane-2,6'-[2]oxabicyclo[3.3.1]non[7]en]-3'-one, 5'-(2-propenyl)-
CID 381487
Spiro[1,3-dioxolane-2,6'-[2]oxabicyclo[3.3.1]non[7]en]-3'-one, 4'-methyl-5'-(2-propenyl)-
CID 381488
(6-Allyl-1,4-dioxaspiro[4.5]dec-8-en-6-yl)acetic acid
CID 381492
4,4,6-Trimethyl-9-oxabicyclo[4.3.0]non-2-en-8-one
CID 71345191
(3aS,7aS)-3a-methyl-3a,4,5,7a-tetrahydrobenzofuran-2(3H)-one
CID 169408879
(3aS,7aS)-3a-ethyl-3a,4,5,7a-tetrahydrobenzofuran-2(3H)-one
CID 169408886
(3aS,7aS)-3a-propyl-3a,4,5,7a-tetrahydrobenzofuran-2(3H)-one
CID 169408888
Spiro[1,3-dioxolane-2,6'-[2]oxabicyclo[3.3.1]non[7]ene]-5'-acetaldehyde, 3'-oxo-
CID 381486
2-[(5'R)-3'-oxospiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-5'-yl]acetaldehyde
CID 11970093
(5'S)-5'-prop-2-enylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one
CID 11970094

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-methyl-1,4-dioxaspiro[4.5]dec-9-en-6-yl)acetate?
The IUPAC name of ethyl 2-(6-methyl-1,4-dioxaspiro[4.5]dec-9-en-6-yl)acetate (CID 11160798) is ethyl 2-(6-methyl-1,4-dioxaspiro[4.5]dec-9-en-6-yl)acetate.
What is the SMILES notation for ethyl 2-(6-methyl-1,4-dioxaspiro[4.5]dec-9-en-6-yl)acetate?
The canonical SMILES for ethyl 2-(6-methyl-1,4-dioxaspiro[4.5]dec-9-en-6-yl)acetate is CCOC(=O)CC1(C)CCC=CC12OCCO2.
What is the InChIKey of ethyl 2-(6-methyl-1,4-dioxaspiro[4.5]dec-9-en-6-yl)acetate?
The InChIKey is OJUMNDDSZSELLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-15-11(14)10-12(2)6-4-5-7-13(12)16-8-9-17-13/h5,7H,3-4,6,8-10H2,1-2H3.
What are the key properties of ethyl 2-(6-methyl-1,4-dioxaspiro[4.5]dec-9-en-6-yl)acetate?
ethyl 2-(6-methyl-1,4-dioxaspiro[4.5]dec-9-en-6-yl)acetate has a molecular weight of 240.30 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-methyl-1,4-dioxaspiro[4.5]dec-9-en-6-yl)acetate is sourced from PubChem (CID 11160798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).