dimethyl 3-(2-methoxy-2-oxoethyl)hexanedioate

C11H18O6 — CID 588217

IUPACdimethyl 3-(2-methoxy-2-oxoethyl)hexanedioate
SMILESCOC(=O)CCC(CC(=O)OC)CC(=O)OC
InChIInChI=1S/C11H18O6/c1-15-9(12)5-4-8(6-10(13)16-2)7-11(14)17-3/h8H,4-7H2,1-3H3
InChIKeyQUHWZIMWRBWBBN-UHFFFAOYSA-N
MW246.26 g/mol
LogP0.68
Rot. Bonds7

About dimethyl 3-(2-methoxy-2-oxoethyl)hexanedioate

dimethyl 3-(2-methoxy-2-oxoethyl)hexanedioate (PubChem CID 588217) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is dimethyl 3-(2-methoxy-2-oxoethyl)hexanedioate.

Molecular Properties

Compound Namedimethyl 3-(2-methoxy-2-oxoethyl)hexanedioate
PubChem CID588217
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Namedimethyl 3-(2-methoxy-2-oxoethyl)hexanedioate
SMILESCOC(=O)CCC(CC(=O)OC)CC(=O)OC
InChIInChI=1S/C11H18O6/c1-15-9(12)5-4-8(6-10(13)16-2)7-11(14)17-3/h8H,4-7H2,1-3H3
InChIKeyQUHWZIMWRBWBBN-UHFFFAOYSA-N
XLogP0.68
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl 3-(2-methoxy-2-oxoethyl)hexanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-methoxy-2-oxoethyl)hexanedioate?
The IUPAC name of dimethyl 3-(2-methoxy-2-oxoethyl)hexanedioate (CID 588217) is dimethyl 3-(2-methoxy-2-oxoethyl)hexanedioate.
What is the SMILES notation for dimethyl 3-(2-methoxy-2-oxoethyl)hexanedioate?
The canonical SMILES for dimethyl 3-(2-methoxy-2-oxoethyl)hexanedioate is COC(=O)CCC(CC(=O)OC)CC(=O)OC.
What is the InChIKey of dimethyl 3-(2-methoxy-2-oxoethyl)hexanedioate?
The InChIKey is QUHWZIMWRBWBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6/c1-15-9(12)5-4-8(6-10(13)16-2)7-11(14)17-3/h8H,4-7H2,1-3H3.
What are the key properties of dimethyl 3-(2-methoxy-2-oxoethyl)hexanedioate?
dimethyl 3-(2-methoxy-2-oxoethyl)hexanedioate has a molecular weight of 246.26 g/mol, XLogP of 0.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-methoxy-2-oxoethyl)hexanedioate is sourced from PubChem (CID 588217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).