bis(1-ethylcyclopentyl) 3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate

C28H44O6 — CID 21351568

IUPACbis(1-ethylcyclopentyl) 3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
SMILESCCC1OC(CC)C2C3OC(C(C(=O)OC4(CC)CCCC4)C3C(=O)OC3(CC)CCCC3)C12
InChIInChI=1S/C28H44O6/c1-5-17-19-20(18(6-2)31-17)24-22(26(30)34-28(8-4)15-11-12-16-28)21(23(19)32-24)25(29)33-27(7-3)13-9-10-14-27/h17-24H,5-16H2,1-4H3
InChIKeyDQVMQGQHIHTJAL-UHFFFAOYSA-N
MW476.65 g/mol
LogP5.35
Rot. Bonds8

About bis(1-ethylcyclopentyl) 3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate

bis(1-ethylcyclopentyl) 3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate (PubChem CID 21351568) has the molecular formula C28H44O6 and a molecular weight of 476.65 g/mol. Its IUPAC name is bis(1-ethylcyclopentyl) 3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate.

Molecular Properties

Compound Namebis(1-ethylcyclopentyl) 3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
PubChem CID21351568
Molecular FormulaC28H44O6
Molecular Weight476.65 g/mol
Exact Mass476.31
IUPAC Namebis(1-ethylcyclopentyl) 3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
SMILESCCC1OC(CC)C2C3OC(C(C(=O)OC4(CC)CCCC4)C3C(=O)OC3(CC)CCCC3)C12
InChIInChI=1S/C28H44O6/c1-5-17-19-20(18(6-2)31-17)24-22(26(30)34-28(8-4)15-11-12-16-28)21(23(19)32-24)25(29)33-27(7-3)13-9-10-14-27/h17-24H,5-16H2,1-4H3
InChIKeyDQVMQGQHIHTJAL-UHFFFAOYSA-N
XLogP5.35
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.65
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(1-ethylcyclopentyl) 3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate?
The IUPAC name of bis(1-ethylcyclopentyl) 3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate (CID 21351568) is bis(1-ethylcyclopentyl) 3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate.
What is the SMILES notation for bis(1-ethylcyclopentyl) 3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate?
The canonical SMILES for bis(1-ethylcyclopentyl) 3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate is CCC1OC(CC)C2C3OC(C(C(=O)OC4(CC)CCCC4)C3C(=O)OC3(CC)CCCC3)C12.
What is the InChIKey of bis(1-ethylcyclopentyl) 3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate?
The InChIKey is DQVMQGQHIHTJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O6/c1-5-17-19-20(18(6-2)31-17)24-22(26(30)34-28(8-4)15-11-12-16-28)21(23(19)32-24)25(29)33-27(7-3)13-9-10-14-27/h17-24H,5-16H2,1-4H3.
What are the key properties of bis(1-ethylcyclopentyl) 3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate?
bis(1-ethylcyclopentyl) 3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate has a molecular weight of 476.65 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-ethylcyclopentyl) 3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate is sourced from PubChem (CID 21351568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).