1-O-(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-O-(1-ethylcyclopentyl) 3,5-diethylcyclopentane-1,2-dicarboxylate

C27H44O4 — CID 21351450

IUPAC1-O-(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-O-(1-ethylcyclopentyl) 3,5-diethylcyclopentane-1,2-dicarboxylate
SMILESCCC1CC(CC)C(C(=O)OC2(CC)CC3CCC2C3)C1C(=O)OC1(CC)CCCC1
InChIInChI=1S/C27H44O4/c1-5-19-16-20(6-2)23(22(19)24(28)30-26(7-3)13-9-10-14-26)25(29)31-27(8-4)17-18-11-12-21(27)15-18/h18-23H,5-17H2,1-4H3
InChIKeyGHHSKXGZKLOOHQ-UHFFFAOYSA-N
MW432.65 g/mol
LogP6.45
Rot. Bonds8

About 1-O-(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-O-(1-ethylcyclopentyl) 3,5-diethylcyclopentane-1,2-dicarboxylate

1-O-(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-O-(1-ethylcyclopentyl) 3,5-diethylcyclopentane-1,2-dicarboxylate (PubChem CID 21351450) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is 1-O-(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-O-(1-ethylcyclopentyl) 3,5-diethylcyclopentane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-O-(1-ethylcyclopentyl) 3,5-diethylcyclopentane-1,2-dicarboxylate
PubChem CID21351450
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name1-O-(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-O-(1-ethylcyclopentyl) 3,5-diethylcyclopentane-1,2-dicarboxylate
SMILESCCC1CC(CC)C(C(=O)OC2(CC)CC3CCC2C3)C1C(=O)OC1(CC)CCCC1
InChIInChI=1S/C27H44O4/c1-5-19-16-20(6-2)23(22(19)24(28)30-26(7-3)13-9-10-14-26)25(29)31-27(8-4)17-18-11-12-21(27)15-18/h18-23H,5-17H2,1-4H3
InChIKeyGHHSKXGZKLOOHQ-UHFFFAOYSA-N
XLogP6.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-O-(1-ethylcyclopentyl) 3,5-diethylcyclopentane-1,2-dicarboxylate?
The IUPAC name of 1-O-(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-O-(1-ethylcyclopentyl) 3,5-diethylcyclopentane-1,2-dicarboxylate (CID 21351450) is 1-O-(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-O-(1-ethylcyclopentyl) 3,5-diethylcyclopentane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-O-(1-ethylcyclopentyl) 3,5-diethylcyclopentane-1,2-dicarboxylate?
The canonical SMILES for 1-O-(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-O-(1-ethylcyclopentyl) 3,5-diethylcyclopentane-1,2-dicarboxylate is CCC1CC(CC)C(C(=O)OC2(CC)CC3CCC2C3)C1C(=O)OC1(CC)CCCC1.
What is the InChIKey of 1-O-(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-O-(1-ethylcyclopentyl) 3,5-diethylcyclopentane-1,2-dicarboxylate?
The InChIKey is GHHSKXGZKLOOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O4/c1-5-19-16-20(6-2)23(22(19)24(28)30-26(7-3)13-9-10-14-26)25(29)31-27(8-4)17-18-11-12-21(27)15-18/h18-23H,5-17H2,1-4H3.
What are the key properties of 1-O-(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-O-(1-ethylcyclopentyl) 3,5-diethylcyclopentane-1,2-dicarboxylate?
1-O-(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-O-(1-ethylcyclopentyl) 3,5-diethylcyclopentane-1,2-dicarboxylate has a molecular weight of 432.65 g/mol, XLogP of 6.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-O-(1-ethylcyclopentyl) 3,5-diethylcyclopentane-1,2-dicarboxylate is sourced from PubChem (CID 21351450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).