methyl 3-(hydroxymethyl)-3-methyl-7,11-dioxo-1,5-dioxacycloundecane-6-carboxylate

C13H20O7 — CID 10613314

IUPACmethyl 3-(hydroxymethyl)-3-methyl-7,11-dioxo-1,5-dioxacycloundecane-6-carboxylate
SMILESCOC(=O)C1OCC(C)(CO)COC(=O)CCCC1=O
InChIInChI=1S/C13H20O7/c1-13(6-14)7-19-10(16)5-3-4-9(15)11(20-8-13)12(17)18-2/h11,14H,3-8H2,1-2H3
InChIKeyUWVYRCHFJWMHRW-UHFFFAOYSA-N
MW288.30 g/mol
LogP-0.16
Rot. Bonds2

About methyl 3-(hydroxymethyl)-3-methyl-7,11-dioxo-1,5-dioxacycloundecane-6-carboxylate

methyl 3-(hydroxymethyl)-3-methyl-7,11-dioxo-1,5-dioxacycloundecane-6-carboxylate (PubChem CID 10613314) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is methyl 3-(hydroxymethyl)-3-methyl-7,11-dioxo-1,5-dioxacycloundecane-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(hydroxymethyl)-3-methyl-7,11-dioxo-1,5-dioxacycloundecane-6-carboxylate
PubChem CID10613314
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Namemethyl 3-(hydroxymethyl)-3-methyl-7,11-dioxo-1,5-dioxacycloundecane-6-carboxylate
SMILESCOC(=O)C1OCC(C)(CO)COC(=O)CCCC1=O
InChIInChI=1S/C13H20O7/c1-13(6-14)7-19-10(16)5-3-4-9(15)11(20-8-13)12(17)18-2/h11,14H,3-8H2,1-2H3
InChIKeyUWVYRCHFJWMHRW-UHFFFAOYSA-N
XLogP-0.16
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(hydroxymethyl)-3-methyl-7,11-dioxo-1,5-dioxacycloundecane-6-carboxylate?
The IUPAC name of methyl 3-(hydroxymethyl)-3-methyl-7,11-dioxo-1,5-dioxacycloundecane-6-carboxylate (CID 10613314) is methyl 3-(hydroxymethyl)-3-methyl-7,11-dioxo-1,5-dioxacycloundecane-6-carboxylate.
What is the SMILES notation for methyl 3-(hydroxymethyl)-3-methyl-7,11-dioxo-1,5-dioxacycloundecane-6-carboxylate?
The canonical SMILES for methyl 3-(hydroxymethyl)-3-methyl-7,11-dioxo-1,5-dioxacycloundecane-6-carboxylate is COC(=O)C1OCC(C)(CO)COC(=O)CCCC1=O.
What is the InChIKey of methyl 3-(hydroxymethyl)-3-methyl-7,11-dioxo-1,5-dioxacycloundecane-6-carboxylate?
The InChIKey is UWVYRCHFJWMHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O7/c1-13(6-14)7-19-10(16)5-3-4-9(15)11(20-8-13)12(17)18-2/h11,14H,3-8H2,1-2H3.
What are the key properties of methyl 3-(hydroxymethyl)-3-methyl-7,11-dioxo-1,5-dioxacycloundecane-6-carboxylate?
methyl 3-(hydroxymethyl)-3-methyl-7,11-dioxo-1,5-dioxacycloundecane-6-carboxylate has a molecular weight of 288.30 g/mol, XLogP of -0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(hydroxymethyl)-3-methyl-7,11-dioxo-1,5-dioxacycloundecane-6-carboxylate is sourced from PubChem (CID 10613314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).