methyl 3-oxo-2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)butanoate

C17H28O5 — CID 139765480

IUPACmethyl 3-oxo-2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)butanoate
SMILESCCCCCC1C(C(C(C)=O)C(=O)OC)CCC12OCCO2
InChIInChI=1S/C17H28O5/c1-4-5-6-7-14-13(15(12(2)18)16(19)20-3)8-9-17(14)21-10-11-22-17/h13-15H,4-11H2,1-3H3
InChIKeyVGOOYRWCCRYWOL-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.71
Rot. Bonds7

About methyl 3-oxo-2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)butanoate

methyl 3-oxo-2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)butanoate (PubChem CID 139765480) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is methyl 3-oxo-2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)butanoate.

Molecular Properties

Compound Namemethyl 3-oxo-2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)butanoate
PubChem CID139765480
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Namemethyl 3-oxo-2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)butanoate
SMILESCCCCCC1C(C(C(C)=O)C(=O)OC)CCC12OCCO2
InChIInChI=1S/C17H28O5/c1-4-5-6-7-14-13(15(12(2)18)16(19)20-3)8-9-17(14)21-10-11-22-17/h13-15H,4-11H2,1-3H3
InChIKeyVGOOYRWCCRYWOL-UHFFFAOYSA-N
XLogP2.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.71
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 3-oxo-2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)butanoate?
The IUPAC name of methyl 3-oxo-2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)butanoate (CID 139765480) is methyl 3-oxo-2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)butanoate.
What is the SMILES notation for methyl 3-oxo-2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)butanoate?
The canonical SMILES for methyl 3-oxo-2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)butanoate is CCCCCC1C(C(C(C)=O)C(=O)OC)CCC12OCCO2.
What is the InChIKey of methyl 3-oxo-2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)butanoate?
The InChIKey is VGOOYRWCCRYWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5/c1-4-5-6-7-14-13(15(12(2)18)16(19)20-3)8-9-17(14)21-10-11-22-17/h13-15H,4-11H2,1-3H3.
What are the key properties of methyl 3-oxo-2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)butanoate?
methyl 3-oxo-2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)butanoate has a molecular weight of 312.41 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)butanoate is sourced from PubChem (CID 139765480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).