2-(2,2-dimethylbutanoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-6-carboxylate

C18H28O6 — CID 67891415

IUPAC2-(2,2-dimethylbutanoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-6-carboxylate
SMILESCCC(C)(C)C(=O)OCCOC(=O)C1CC2(C)C(=O)OC1C2(C)C
InChIInChI=1S/C18H28O6/c1-7-16(2,3)14(20)23-9-8-22-13(19)11-10-18(6)15(21)24-12(11)17(18,4)5/h11-12H,7-10H2,1-6H3
InChIKeyKVSVBBHZAQKLIZ-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.49
Rot. Bonds6

About 2-(2,2-dimethylbutanoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-6-carboxylate

2-(2,2-dimethylbutanoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-6-carboxylate (PubChem CID 67891415) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-6-carboxylate.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-6-carboxylate
PubChem CID67891415
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Name2-(2,2-dimethylbutanoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-6-carboxylate
SMILESCCC(C)(C)C(=O)OCCOC(=O)C1CC2(C)C(=O)OC1C2(C)C
InChIInChI=1S/C18H28O6/c1-7-16(2,3)14(20)23-9-8-22-13(19)11-10-18(6)15(21)24-12(11)17(18,4)5/h11-12H,7-10H2,1-6H3
InChIKeyKVSVBBHZAQKLIZ-UHFFFAOYSA-N
XLogP2.49
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-6-carboxylate?
The IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-6-carboxylate (CID 67891415) is 2-(2,2-dimethylbutanoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-6-carboxylate.
What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-6-carboxylate?
The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-6-carboxylate is CCC(C)(C)C(=O)OCCOC(=O)C1CC2(C)C(=O)OC1C2(C)C.
What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-6-carboxylate?
The InChIKey is KVSVBBHZAQKLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O6/c1-7-16(2,3)14(20)23-9-8-22-13(19)11-10-18(6)15(21)24-12(11)17(18,4)5/h11-12H,7-10H2,1-6H3.
What are the key properties of 2-(2,2-dimethylbutanoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-6-carboxylate?
2-(2,2-dimethylbutanoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-6-carboxylate has a molecular weight of 340.42 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-6-carboxylate is sourced from PubChem (CID 67891415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).