(1-ethylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxypropanoate

C22H36O5 — CID 21351537

IUPAC(1-ethylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxypropanoate
SMILESCCC1OC(CC)C2C3OC(CC3C(O)CC(=O)OC3(CC)CCCC3)C12
InChIInChI=1S/C22H36O5/c1-4-15-19-17-11-13(21(26-17)20(19)16(5-2)25-15)14(23)12-18(24)27-22(6-3)9-7-8-10-22/h13-17,19-21,23H,4-12H2,1-3H3
InChIKeyFGBOWNFTIHPKRH-UHFFFAOYSA-N
MW380.53 g/mol
LogP3.61
Rot. Bonds7

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

(1-ethylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxypropanoate (PubChem CID 21351537) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxypropanoate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxypropanoate
PubChem CID21351537
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name(1-ethylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxypropanoate
SMILESCCC1OC(CC)C2C3OC(CC3C(O)CC(=O)OC3(CC)CCCC3)C12
InChIInChI=1S/C22H36O5/c1-4-15-19-17-11-13(21(26-17)20(19)16(5-2)25-15)14(23)12-18(24)27-22(6-3)9-7-8-10-22/h13-17,19-21,23H,4-12H2,1-3H3
InChIKeyFGBOWNFTIHPKRH-UHFFFAOYSA-N
XLogP3.61
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-hydroxypropanoate?
The IUPAC name of (1-ethylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxypropanoate (CID 21351537) is (1-ethylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxypropanoate.
What is the SMILES notation for (1-ethylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxypropanoate?
The canonical SMILES for (1-ethylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxypropanoate is CCC1OC(CC)C2C3OC(CC3C(O)CC(=O)OC3(CC)CCCC3)C12.
What is the InChIKey of (1-ethylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxypropanoate?
The InChIKey is FGBOWNFTIHPKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O5/c1-4-15-19-17-11-13(21(26-17)20(19)16(5-2)25-15)14(23)12-18(24)27-22(6-3)9-7-8-10-22/h13-17,19-21,23H,4-12H2,1-3H3.
What are the key properties of (1-ethylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxypropanoate?
(1-ethylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxypropanoate has a molecular weight of 380.53 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-hydroxypropanoate is sourced from PubChem (CID 21351537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).