ethyl 2-(9-octyl-1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxobutanoate

C21H36O5 — CID 139765482

IUPACethyl 2-(9-octyl-1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxobutanoate
SMILESCCCCCCCCC1C(C(C(C)=O)C(=O)OCC)CCC12OCCO2
InChIInChI=1S/C21H36O5/c1-4-6-7-8-9-10-11-18-17(12-13-21(18)25-14-15-26-21)19(16(3)22)20(23)24-5-2/h17-19H,4-15H2,1-3H3
InChIKeyIHVOXVACJMHIIY-UHFFFAOYSA-N
MW368.51 g/mol
LogP4.27
Rot. Bonds11

About ethyl 2-(9-octyl-1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxobutanoate

ethyl 2-(9-octyl-1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxobutanoate (PubChem CID 139765482) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is ethyl 2-(9-octyl-1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(9-octyl-1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxobutanoate
PubChem CID139765482
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Nameethyl 2-(9-octyl-1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxobutanoate
SMILESCCCCCCCCC1C(C(C(C)=O)C(=O)OCC)CCC12OCCO2
InChIInChI=1S/C21H36O5/c1-4-6-7-8-9-10-11-18-17(12-13-21(18)25-14-15-26-21)19(16(3)22)20(23)24-5-2/h17-19H,4-15H2,1-3H3
InChIKeyIHVOXVACJMHIIY-UHFFFAOYSA-N
XLogP4.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (8R,9R)-8-(2-methoxy-2-oxoethyl)-9-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate
CID 6711337
methyl (1'S,4'aS,7'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-4'-carboxylate
CID 14467430
Tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-methylbutanoate
CID 135011234
Tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)butanoate
CID 135038740
Tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)propanoate
CID 135038779
methyl (3aS,6aR)-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-1-carboxylate
CID 13038018
(1SR,5RS)-2-ethoxycarbonyl-7,7-ethylenedioxybicyclo[3.3.0]octan-3-one
CID 14061410
(1R,5S)-7,7-ethylenedioxy-2-ethoxycarbonylbicyclo [3,3,0]octan-3-one
CID 14061411
(1S,5R)-2-ethoxycarbonyl-7,7-ethylenedioxybicyclo[3.3.0]octan-3-one
CID 14061412
2,4-Bisethoxycarbonyl-7,7-dimethoxybicyclo[3.3.0]octan-3-one
CID 14153439
Ethyl 5,5-dimethoxy-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate
CID 14153440
1-Methyl 9,9-(ethylenedioxy)-15-oxo-prostanoate
CID 18594628

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(9-octyl-1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxobutanoate?
The IUPAC name of ethyl 2-(9-octyl-1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxobutanoate (CID 139765482) is ethyl 2-(9-octyl-1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(9-octyl-1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 2-(9-octyl-1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxobutanoate is CCCCCCCCC1C(C(C(C)=O)C(=O)OCC)CCC12OCCO2.
What is the InChIKey of ethyl 2-(9-octyl-1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxobutanoate?
The InChIKey is IHVOXVACJMHIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O5/c1-4-6-7-8-9-10-11-18-17(12-13-21(18)25-14-15-26-21)19(16(3)22)20(23)24-5-2/h17-19H,4-15H2,1-3H3.
What are the key properties of ethyl 2-(9-octyl-1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxobutanoate?
ethyl 2-(9-octyl-1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxobutanoate has a molecular weight of 368.51 g/mol, XLogP of 4.27, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(9-octyl-1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxobutanoate is sourced from PubChem (CID 139765482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).