methyl 6-(4-methoxy-4-oxobutoxy)-1,4-dioxaspiro[4.5]decane-6-carboxylate

C15H24O7 — CID 178105451

IUPACmethyl 6-(4-methoxy-4-oxobutoxy)-1,4-dioxaspiro[4.5]decane-6-carboxylate
SMILESCOC(=O)CCCOC1(C(=O)OC)CCCCC12OCCO2
InChIInChI=1S/C15H24O7/c1-18-12(16)6-5-9-20-14(13(17)19-2)7-3-4-8-15(14)21-10-11-22-15/h3-11H2,1-2H3
InChIKeyBMJKAZBJFUTZBA-UHFFFAOYSA-N
MW316.35 g/mol
LogP1.19
Rot. Bonds6

About methyl 6-(4-methoxy-4-oxobutoxy)-1,4-dioxaspiro[4.5]decane-6-carboxylate

methyl 6-(4-methoxy-4-oxobutoxy)-1,4-dioxaspiro[4.5]decane-6-carboxylate (PubChem CID 178105451) has the molecular formula C15H24O7 and a molecular weight of 316.35 g/mol. Its IUPAC name is methyl 6-(4-methoxy-4-oxobutoxy)-1,4-dioxaspiro[4.5]decane-6-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-methoxy-4-oxobutoxy)-1,4-dioxaspiro[4.5]decane-6-carboxylate
PubChem CID178105451
Molecular FormulaC15H24O7
Molecular Weight316.35 g/mol
Exact Mass316.15
IUPAC Namemethyl 6-(4-methoxy-4-oxobutoxy)-1,4-dioxaspiro[4.5]decane-6-carboxylate
SMILESCOC(=O)CCCOC1(C(=O)OC)CCCCC12OCCO2
InChIInChI=1S/C15H24O7/c1-18-12(16)6-5-9-20-14(13(17)19-2)7-3-4-8-15(14)21-10-11-22-15/h3-11H2,1-2H3
InChIKeyBMJKAZBJFUTZBA-UHFFFAOYSA-N
XLogP1.19
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 6-(4-methoxy-4-oxobutoxy)-1,4-dioxaspiro[4.5]decane-6-carboxylate with MolForge

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Related Compounds

dimethyl hexanedioate;stannane
CID 173290076
methyl 3-[(6S,7R)-7-ethenyl-6,7-dimethyl-1,4-dioxaspiro[4.5]decan-6-yl]propanoate
CID 10989690
methyl 8-(1-heptylcyclohexyl)octanoate
CID 118260042
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl tricosanedioate
CID 12632762
methyl (9R)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-1,4-dioxaspiro[4.4]nonane-9-carboxylate
CID 10359661
methyl 4-methoxybutanoate
CID 542317
dimethyl hexanedioate;molecular hydrogen
CID 173272620
methyl 7-[(8S,9R)-8-hydroxy-1,4-dioxaspiro[4.4]nonan-9-yl]-7-oxoheptanoate
CID 23239275
methyl 9-(1,4-dioxaspiro[4.4]nonan-3-yl)nonanoate
CID 15103364

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-methoxy-4-oxobutoxy)-1,4-dioxaspiro[4.5]decane-6-carboxylate?
The IUPAC name of methyl 6-(4-methoxy-4-oxobutoxy)-1,4-dioxaspiro[4.5]decane-6-carboxylate (CID 178105451) is methyl 6-(4-methoxy-4-oxobutoxy)-1,4-dioxaspiro[4.5]decane-6-carboxylate.
What is the SMILES notation for methyl 6-(4-methoxy-4-oxobutoxy)-1,4-dioxaspiro[4.5]decane-6-carboxylate?
The canonical SMILES for methyl 6-(4-methoxy-4-oxobutoxy)-1,4-dioxaspiro[4.5]decane-6-carboxylate is COC(=O)CCCOC1(C(=O)OC)CCCCC12OCCO2.
What is the InChIKey of methyl 6-(4-methoxy-4-oxobutoxy)-1,4-dioxaspiro[4.5]decane-6-carboxylate?
The InChIKey is BMJKAZBJFUTZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O7/c1-18-12(16)6-5-9-20-14(13(17)19-2)7-3-4-8-15(14)21-10-11-22-15/h3-11H2,1-2H3.
What are the key properties of methyl 6-(4-methoxy-4-oxobutoxy)-1,4-dioxaspiro[4.5]decane-6-carboxylate?
methyl 6-(4-methoxy-4-oxobutoxy)-1,4-dioxaspiro[4.5]decane-6-carboxylate has a molecular weight of 316.35 g/mol, XLogP of 1.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-methoxy-4-oxobutoxy)-1,4-dioxaspiro[4.5]decane-6-carboxylate is sourced from PubChem (CID 178105451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).