(1-ethylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate

C27H44O6 — CID 21351538

IUPAC(1-ethylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate
SMILESCCC1OC(CC)C2C3OC(CC3C(CC(=O)OC3(CC)CCCC3)OC3CCCCO3)C12
InChIInChI=1S/C27H44O6/c1-4-18-24-21-15-17(26(32-21)25(24)19(5-2)30-18)20(31-23-11-7-10-14-29-23)16-22(28)33-27(6-3)12-8-9-13-27/h17-21,23-26H,4-16H2,1-3H3
InChIKeyKBTUDSPIOVGENK-UHFFFAOYSA-N
MW464.64 g/mol
LogP5.16
Rot. Bonds9

About (1-ethylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate

(1-ethylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate (PubChem CID 21351538) has the molecular formula C27H44O6 and a molecular weight of 464.64 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate
PubChem CID21351538
Molecular FormulaC27H44O6
Molecular Weight464.64 g/mol
Exact Mass464.31
IUPAC Name(1-ethylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate
SMILESCCC1OC(CC)C2C3OC(CC3C(CC(=O)OC3(CC)CCCC3)OC3CCCCO3)C12
InChIInChI=1S/C27H44O6/c1-4-18-24-21-15-17(26(32-21)25(24)19(5-2)30-18)20(31-23-11-7-10-14-29-23)16-22(28)33-27(6-3)12-8-9-13-27/h17-21,23-26H,4-16H2,1-3H3
InChIKeyKBTUDSPIOVGENK-UHFFFAOYSA-N
XLogP5.16
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.64
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate?
The IUPAC name of (1-ethylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate (CID 21351538) is (1-ethylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate.
What is the SMILES notation for (1-ethylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate?
The canonical SMILES for (1-ethylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate is CCC1OC(CC)C2C3OC(CC3C(CC(=O)OC3(CC)CCCC3)OC3CCCCO3)C12.
What is the InChIKey of (1-ethylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate?
The InChIKey is KBTUDSPIOVGENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O6/c1-4-18-24-21-15-17(26(32-21)25(24)19(5-2)30-18)20(31-23-11-7-10-14-29-23)16-22(28)33-27(6-3)12-8-9-13-27/h17-21,23-26H,4-16H2,1-3H3.
What are the key properties of (1-ethylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate?
(1-ethylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate has a molecular weight of 464.64 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate is sourced from PubChem (CID 21351538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).