dimethyl 2-(1,9-dioxaspiro[5.5]undecan-4-yl)propanedioate

C14H22O6 — CID 103972495

IUPACdimethyl 2-(1,9-dioxaspiro[5.5]undecan-4-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C14H22O6/c1-17-12(15)11(13(16)18-2)10-3-6-20-14(9-10)4-7-19-8-5-14/h10-11H,3-9H2,1-2H3
InChIKeyLJHCNCZMQUIFIT-UHFFFAOYSA-N
MW286.32 g/mol
LogP0.92
Rot. Bonds3

About dimethyl 2-(1,9-dioxaspiro[5.5]undecan-4-yl)propanedioate

dimethyl 2-(1,9-dioxaspiro[5.5]undecan-4-yl)propanedioate (PubChem CID 103972495) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is dimethyl 2-(1,9-dioxaspiro[5.5]undecan-4-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(1,9-dioxaspiro[5.5]undecan-4-yl)propanedioate
PubChem CID103972495
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Namedimethyl 2-(1,9-dioxaspiro[5.5]undecan-4-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C14H22O6/c1-17-12(15)11(13(16)18-2)10-3-6-20-14(9-10)4-7-19-8-5-14/h10-11H,3-9H2,1-2H3
InChIKeyLJHCNCZMQUIFIT-UHFFFAOYSA-N
XLogP0.92
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-2-(6-oxaspiro[4.5]decan-9-yl)-3-oxopropanoic acid
CID 113360322
methyl 2-amino-2-(2,6-dioxaspiro[4.5]decan-9-yl)acetate
CID 79905755
methyl 2-hydroxy-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)acetate
CID 79913062
methyl 2-hydroxy-2-(1-oxaspiro[5.5]undecan-4-yl)acetate
CID 79912845
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2,2-dimethoxyethanamine
CID 79911630
(2R)-2-amino-2-(1,9-dioxaspiro[5.5]undecan-4-yl)acetic acid
CID 106702805
[1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-methoxypropyl]hydrazine
CID 105206283
methyl 3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-2-methylpropanoate
CID 79911130
1,9-dioxaspiro[5.5]undecan-4-yl-(4-methoxyoxan-4-yl)methanamine
CID 116764435
[1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-methoxybutyl]hydrazine
CID 105266981
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methoxy-2-methylpropan-1-amine
CID 79911538
1,9-dioxaspiro[5.5]undecan-4-yl-(4-methylcyclohexyl)methanamine
CID 79914564

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1,9-dioxaspiro[5.5]undecan-4-yl)propanedioate?
The IUPAC name of dimethyl 2-(1,9-dioxaspiro[5.5]undecan-4-yl)propanedioate (CID 103972495) is dimethyl 2-(1,9-dioxaspiro[5.5]undecan-4-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(1,9-dioxaspiro[5.5]undecan-4-yl)propanedioate?
The canonical SMILES for dimethyl 2-(1,9-dioxaspiro[5.5]undecan-4-yl)propanedioate is COC(=O)C(C(=O)OC)C1CCOC2(CCOCC2)C1.
What is the InChIKey of dimethyl 2-(1,9-dioxaspiro[5.5]undecan-4-yl)propanedioate?
The InChIKey is LJHCNCZMQUIFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6/c1-17-12(15)11(13(16)18-2)10-3-6-20-14(9-10)4-7-19-8-5-14/h10-11H,3-9H2,1-2H3.
What are the key properties of dimethyl 2-(1,9-dioxaspiro[5.5]undecan-4-yl)propanedioate?
dimethyl 2-(1,9-dioxaspiro[5.5]undecan-4-yl)propanedioate has a molecular weight of 286.32 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1,9-dioxaspiro[5.5]undecan-4-yl)propanedioate is sourced from PubChem (CID 103972495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).