2-methylbutan-2-yl 3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate

C18H30O4 — CID 70933012

IUPAC2-methylbutan-2-yl 3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCCC1OC(CC)C2C3OC(CC3C(=O)OC(C)(C)CC)C12
InChIInChI=1S/C18H30O4/c1-6-11-14-13-9-10(17(19)22-18(4,5)8-3)16(21-13)15(14)12(7-2)20-11/h10-16H,6-9H2,1-5H3
InChIKeyTUAJHXWNXSEBBN-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.33
Rot. Bonds5

About 2-methylbutan-2-yl 3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate

2-methylbutan-2-yl 3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate (PubChem CID 70933012) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 2-methylbutan-2-yl 3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl 3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate
PubChem CID70933012
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name2-methylbutan-2-yl 3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCCC1OC(CC)C2C3OC(CC3C(=O)OC(C)(C)CC)C12
InChIInChI=1S/C18H30O4/c1-6-11-14-13-9-10(17(19)22-18(4,5)8-3)16(21-13)15(14)12(7-2)20-11/h10-16H,6-9H2,1-5H3
InChIKeyTUAJHXWNXSEBBN-UHFFFAOYSA-N
XLogP3.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate?
The IUPAC name of 2-methylbutan-2-yl 3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate (CID 70933012) is 2-methylbutan-2-yl 3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl 3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl 3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate is CCC1OC(CC)C2C3OC(CC3C(=O)OC(C)(C)CC)C12.
What is the InChIKey of 2-methylbutan-2-yl 3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate?
The InChIKey is TUAJHXWNXSEBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-6-11-14-13-9-10(17(19)22-18(4,5)8-3)16(21-13)15(14)12(7-2)20-11/h10-16H,6-9H2,1-5H3.
What are the key properties of 2-methylbutan-2-yl 3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate?
2-methylbutan-2-yl 3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate has a molecular weight of 310.43 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate is sourced from PubChem (CID 70933012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).