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

C18H28O5 — CID 90180568

IUPAC1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)OC12CC3CC(C1)OC(=O)C(C3)C2
InChIInChI=1S/C18H28O5/c1-5-17(3,4)16(20)21-11(2)23-18-8-12-6-13(9-18)15(19)22-14(7-12)10-18/h11-14H,5-10H2,1-4H3
InChIKeyFFJIZCWQPXXECR-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.20
Rot. Bonds5

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

1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2,2-dimethylbutanoate (PubChem CID 90180568) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is 1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2,2-dimethylbutanoate
PubChem CID90180568
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)OC12CC3CC(C1)OC(=O)C(C3)C2
InChIInChI=1S/C18H28O5/c1-5-17(3,4)16(20)21-11(2)23-18-8-12-6-13(9-18)15(19)22-14(7-12)10-18/h11-14H,5-10H2,1-4H3
InChIKeyFFJIZCWQPXXECR-UHFFFAOYSA-N
XLogP3.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Related Compounds

(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxymethyl 2,2-dimethylbutanoate
CID 90180567
[2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate
CID 159786177
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-(2-bromobutanoyloxy)butanoate
CID 88899775
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxymethyl 2-bromoacetate
CID 88899734
2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]acetyl]oxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 134171363
(1,8-dimethyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-3-yl) 2,2-dimethylbutanoate;(3,8-dimethyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-3-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-6-yl) 2,2-dimethylbutanoate
CID 162000111
1-[2-(3-oxobut-1-en-2-yloxy)ethoxy]-4-oxatricyclo[4.3.1.13,8]undecan-5-one
CID 141244264
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl] 2,2-dimethylbutanoate;[2-oxo-2-(2-oxooxolan-3-yl)oxyethyl] 2,2-dimethylbutanoate;[2-oxo-2-(5-oxooxolan-3-yl)oxyethyl] 2,2-dimethylbutanoate
CID 158862008
butan-2-yloxycyclohexane;3,4-dimethyloxolane-2,5-dione;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;methane;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate
CID 161449014
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-morpholin-4-ium-4-ylacetate
CID 168744069
1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate
CID 59805445
1-ethoxyethyl 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate
CID 20771683

Frequently Asked Questions

What is the IUPAC name of 1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2,2-dimethylbutanoate?
The IUPAC name of 1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2,2-dimethylbutanoate (CID 90180568) is 1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)OC12CC3CC(C1)OC(=O)C(C3)C2.
What is the InChIKey of 1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2,2-dimethylbutanoate?
The InChIKey is FFJIZCWQPXXECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O5/c1-5-17(3,4)16(20)21-11(2)23-18-8-12-6-13(9-18)15(19)22-14(7-12)10-18/h11-14H,5-10H2,1-4H3.
What are the key properties of 1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2,2-dimethylbutanoate?
1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2,2-dimethylbutanoate has a molecular weight of 324.42 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 90180568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).