ethyl 9-methyl-7-oxospiro[4.5]dec-8-ene-10-carboxylate;heptane

C21H36O3 — CID 157472264

IUPACethyl 9-methyl-7-oxospiro[4.5]dec-8-ene-10-carboxylate;heptane
SMILESCCCCCCC.CCOC(=O)C1C(C)=CC(=O)CC12CCCC2
InChIInChI=1S/C14H20O3.C7H16/c1-3-17-13(16)12-10(2)8-11(15)9-14(12)6-4-5-7-14;1-3-5-7-6-4-2/h8,12H,3-7,9H2,1-2H3;3-7H2,1-2H3
InChIKeyBVEIVEMTQXPQSI-UHFFFAOYSA-N
MW336.52 g/mol
LogP5.62
Rot. Bonds6

About ethyl 9-methyl-7-oxospiro[4.5]dec-8-ene-10-carboxylate;heptane

ethyl 9-methyl-7-oxospiro[4.5]dec-8-ene-10-carboxylate;heptane (PubChem CID 157472264) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is ethyl 9-methyl-7-oxospiro[4.5]dec-8-ene-10-carboxylate;heptane.

Molecular Properties

Compound Nameethyl 9-methyl-7-oxospiro[4.5]dec-8-ene-10-carboxylate;heptane
PubChem CID157472264
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Nameethyl 9-methyl-7-oxospiro[4.5]dec-8-ene-10-carboxylate;heptane
SMILESCCCCCCC.CCOC(=O)C1C(C)=CC(=O)CC12CCCC2
InChIInChI=1S/C14H20O3.C7H16/c1-3-17-13(16)12-10(2)8-11(15)9-14(12)6-4-5-7-14;1-3-5-7-6-4-2/h8,12H,3-7,9H2,1-2H3;3-7H2,1-2H3
InChIKeyBVEIVEMTQXPQSI-UHFFFAOYSA-N
XLogP5.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 85288994
ethyl 2-[(1S,2E)-2-(cyclohexylmethylidene)-3-oxocyclopentyl]acetate
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Chapecoderin A
CID 10246301

Frequently Asked Questions

What is the IUPAC name of ethyl 9-methyl-7-oxospiro[4.5]dec-8-ene-10-carboxylate;heptane?
The IUPAC name of ethyl 9-methyl-7-oxospiro[4.5]dec-8-ene-10-carboxylate;heptane (CID 157472264) is ethyl 9-methyl-7-oxospiro[4.5]dec-8-ene-10-carboxylate;heptane.
What is the SMILES notation for ethyl 9-methyl-7-oxospiro[4.5]dec-8-ene-10-carboxylate;heptane?
The canonical SMILES for ethyl 9-methyl-7-oxospiro[4.5]dec-8-ene-10-carboxylate;heptane is CCCCCCC.CCOC(=O)C1C(C)=CC(=O)CC12CCCC2.
What is the InChIKey of ethyl 9-methyl-7-oxospiro[4.5]dec-8-ene-10-carboxylate;heptane?
The InChIKey is BVEIVEMTQXPQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3.C7H16/c1-3-17-13(16)12-10(2)8-11(15)9-14(12)6-4-5-7-14;1-3-5-7-6-4-2/h8,12H,3-7,9H2,1-2H3;3-7H2,1-2H3.
What are the key properties of ethyl 9-methyl-7-oxospiro[4.5]dec-8-ene-10-carboxylate;heptane?
ethyl 9-methyl-7-oxospiro[4.5]dec-8-ene-10-carboxylate;heptane has a molecular weight of 336.52 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-methyl-7-oxospiro[4.5]dec-8-ene-10-carboxylate;heptane is sourced from PubChem (CID 157472264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).