(1-ethylcyclopentyl) 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-(oxan-2-yloxy)propanoate

C29H48O4 — CID 21351585

IUPAC(1-ethylcyclopentyl) 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-(oxan-2-yloxy)propanoate
SMILESCCC1CC(CC)C2C3CC(CC3C(CC(=O)OC3(CC)CCCC3)OC3CCCCO3)C12
InChIInChI=1S/C29H48O4/c1-4-19-15-20(5-2)28-23-17-21(27(19)28)16-22(23)24(32-26-11-7-10-14-31-26)18-25(30)33-29(6-3)12-8-9-13-29/h19-24,26-28H,4-18H2,1-3H3
InChIKeyZWFOOAQJDPBUPC-UHFFFAOYSA-N
MW460.70 g/mol
LogP6.90
Rot. Bonds9

About (1-ethylcyclopentyl) 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-(oxan-2-yloxy)propanoate

(1-ethylcyclopentyl) 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-(oxan-2-yloxy)propanoate (PubChem CID 21351585) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-(oxan-2-yloxy)propanoate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-(oxan-2-yloxy)propanoate
PubChem CID21351585
Molecular FormulaC29H48O4
Molecular Weight460.70 g/mol
Exact Mass460.36
IUPAC Name(1-ethylcyclopentyl) 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-(oxan-2-yloxy)propanoate
SMILESCCC1CC(CC)C2C3CC(CC3C(CC(=O)OC3(CC)CCCC3)OC3CCCCO3)C12
InChIInChI=1S/C29H48O4/c1-4-19-15-20(5-2)28-23-17-21(27(19)28)16-22(23)24(32-26-11-7-10-14-31-26)18-25(30)33-29(6-3)12-8-9-13-29/h19-24,26-28H,4-18H2,1-3H3
InChIKeyZWFOOAQJDPBUPC-UHFFFAOYSA-N
XLogP6.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl) 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-(oxan-2-yloxy)propanoate?
The IUPAC name of (1-ethylcyclopentyl) 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-(oxan-2-yloxy)propanoate (CID 21351585) is (1-ethylcyclopentyl) 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-(oxan-2-yloxy)propanoate.
What is the SMILES notation for (1-ethylcyclopentyl) 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-(oxan-2-yloxy)propanoate?
The canonical SMILES for (1-ethylcyclopentyl) 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-(oxan-2-yloxy)propanoate is CCC1CC(CC)C2C3CC(CC3C(CC(=O)OC3(CC)CCCC3)OC3CCCCO3)C12.
What is the InChIKey of (1-ethylcyclopentyl) 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-(oxan-2-yloxy)propanoate?
The InChIKey is ZWFOOAQJDPBUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O4/c1-4-19-15-20(5-2)28-23-17-21(27(19)28)16-22(23)24(32-26-11-7-10-14-31-26)18-25(30)33-29(6-3)12-8-9-13-29/h19-24,26-28H,4-18H2,1-3H3.
What are the key properties of (1-ethylcyclopentyl) 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-(oxan-2-yloxy)propanoate?
(1-ethylcyclopentyl) 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-(oxan-2-yloxy)propanoate has a molecular weight of 460.70 g/mol, XLogP of 6.90, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-(oxan-2-yloxy)propanoate is sourced from PubChem (CID 21351585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).