[2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate

C20H30O7 — CID 159786177

IUPAC[2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OCCOC12CC3CC(C1)OC(=O)C(C3)C2
InChIInChI=1S/C20H30O7/c1-4-19(2,3)18(23)25-12-16(21)24-5-6-26-20-9-13-7-14(10-20)17(22)27-15(8-13)11-20/h13-15H,4-12H2,1-3H3
InChIKeyLENGJTQDFLRZEZ-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.40
Rot. Bonds8

About [2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate

[2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate (PubChem CID 159786177) has the molecular formula C20H30O7 and a molecular weight of 382.45 g/mol. Its IUPAC name is [2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate
PubChem CID159786177
Molecular FormulaC20H30O7
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Name[2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OCCOC12CC3CC(C1)OC(=O)C(C3)C2
InChIInChI=1S/C20H30O7/c1-4-19(2,3)18(23)25-12-16(21)24-5-6-26-20-9-13-7-14(10-20)17(22)27-15(8-13)11-20/h13-15H,4-12H2,1-3H3
InChIKeyLENGJTQDFLRZEZ-UHFFFAOYSA-N
XLogP2.40
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate 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 [2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate (CID 159786177) is [2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(=O)OCCOC12CC3CC(C1)OC(=O)C(C3)C2.
What is the InChIKey of [2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate?
The InChIKey is LENGJTQDFLRZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O7/c1-4-19(2,3)18(23)25-12-16(21)24-5-6-26-20-9-13-7-14(10-20)17(22)27-15(8-13)11-20/h13-15H,4-12H2,1-3H3.
What are the key properties of [2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate?
[2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate has a molecular weight of 382.45 g/mol, XLogP of 2.40, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 159786177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).