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

C18H30O5 — CID 139765517

IUPACmethyl 2-(9-hexyl-1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxobutanoate
SMILESCCCCCCC1C(C(C(C)=O)C(=O)OC)CCC12OCCO2
InChIInChI=1S/C18H30O5/c1-4-5-6-7-8-15-14(16(13(2)19)17(20)21-3)9-10-18(15)22-11-12-23-18/h14-16H,4-12H2,1-3H3
InChIKeyOOEIGBMRSUOADT-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.10
Rot. Bonds8

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

methyl 2-(9-hexyl-1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxobutanoate (PubChem CID 139765517) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is methyl 2-(9-hexyl-1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-(9-hexyl-1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxobutanoate
PubChem CID139765517
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Namemethyl 2-(9-hexyl-1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxobutanoate
SMILESCCCCCCC1C(C(C(C)=O)C(=O)OC)CCC12OCCO2
InChIInChI=1S/C18H30O5/c1-4-5-6-7-8-15-14(16(13(2)19)17(20)21-3)9-10-18(15)22-11-12-23-18/h14-16H,4-12H2,1-3H3
InChIKeyOOEIGBMRSUOADT-UHFFFAOYSA-N
XLogP3.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.10
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

3-(1,4-Dioxaspiro[4.4]non-6-yl)propionic acid methyl ester
CID 10798675
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
Ethyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-2-methylpropanoate
CID 135011047
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
Cyclopentane, 1-(S)-(2-methyl-1,3-dioxolan-2-yl)-2-(R)-(methoxycarbonylmethyl)-4-(R)-(2-methoxyethoxymethoxy)-
CID 560016
methyl 2-[(8R,9R)-9-(2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 10681625
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(9-hexyl-1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxobutanoate?
The IUPAC name of methyl 2-(9-hexyl-1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxobutanoate (CID 139765517) is methyl 2-(9-hexyl-1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxobutanoate.
What is the SMILES notation for methyl 2-(9-hexyl-1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxobutanoate?
The canonical SMILES for methyl 2-(9-hexyl-1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxobutanoate is CCCCCCC1C(C(C(C)=O)C(=O)OC)CCC12OCCO2.
What is the InChIKey of methyl 2-(9-hexyl-1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxobutanoate?
The InChIKey is OOEIGBMRSUOADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5/c1-4-5-6-7-8-15-14(16(13(2)19)17(20)21-3)9-10-18(15)22-11-12-23-18/h14-16H,4-12H2,1-3H3.
What are the key properties of methyl 2-(9-hexyl-1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxobutanoate?
methyl 2-(9-hexyl-1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxobutanoate has a molecular weight of 326.43 g/mol, XLogP of 3.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(9-hexyl-1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxobutanoate is sourced from PubChem (CID 139765517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).