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

C24H40O7 — CID 21351543

IUPAC1-ethoxyethyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate
SMILESCCOC(C)OC(=O)CC(OC1CCCCO1)C1CC2OC1C1C(CC)OC(CC)C21
InChIInChI=1S/C24H40O7/c1-5-16-22-19-12-15(24(31-19)23(22)17(6-2)29-16)18(30-21-10-8-9-11-27-21)13-20(25)28-14(4)26-7-3/h14-19,21-24H,5-13H2,1-4H3
InChIKeyUZNYEKHAHCASFM-UHFFFAOYSA-N
MW440.58 g/mol
LogP3.82
Rot. Bonds10

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

1-ethoxyethyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate (PubChem CID 21351543) has the molecular formula C24H40O7 and a molecular weight of 440.58 g/mol. Its IUPAC name is 1-ethoxyethyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate.

Molecular Properties

Compound Name1-ethoxyethyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate
PubChem CID21351543
Molecular FormulaC24H40O7
Molecular Weight440.58 g/mol
Exact Mass440.28
IUPAC Name1-ethoxyethyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate
SMILESCCOC(C)OC(=O)CC(OC1CCCCO1)C1CC2OC1C1C(CC)OC(CC)C21
InChIInChI=1S/C24H40O7/c1-5-16-22-19-12-15(24(31-19)23(22)17(6-2)29-16)18(30-21-10-8-9-11-27-21)13-20(25)28-14(4)26-7-3/h14-19,21-24H,5-13H2,1-4H3
InChIKeyUZNYEKHAHCASFM-UHFFFAOYSA-N
XLogP3.82
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxyethyl 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-ethoxyethyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate (CID 21351543) is 1-ethoxyethyl 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-ethoxyethyl 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-ethoxyethyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate is CCOC(C)OC(=O)CC(OC1CCCCO1)C1CC2OC1C1C(CC)OC(CC)C21.
What is the InChIKey of 1-ethoxyethyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate?
The InChIKey is UZNYEKHAHCASFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O7/c1-5-16-22-19-12-15(24(31-19)23(22)17(6-2)29-16)18(30-21-10-8-9-11-27-21)13-20(25)28-14(4)26-7-3/h14-19,21-24H,5-13H2,1-4H3.
What are the key properties of 1-ethoxyethyl 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate?
1-ethoxyethyl 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 440.58 g/mol, XLogP of 3.82, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyethyl 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 21351543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).