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

C26H44O5 — CID 21351592

IUPAC1-ethoxyethyl 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-(oxan-2-yloxy)propanoate
SMILESCCOC(C)OC(=O)CC(OC1CCCCO1)C1CC2CC1C1C(CC)CC(CC)C21
InChIInChI=1S/C26H44O5/c1-5-17-12-18(6-2)26-21-14-19(25(17)26)13-20(21)22(31-24-10-8-9-11-29-24)15-23(27)30-16(4)28-7-3/h16-22,24-26H,5-15H2,1-4H3
InChIKeyQWWIPSHNHOPRCQ-UHFFFAOYSA-N
MW436.63 g/mol
LogP5.56
Rot. Bonds10

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

1-ethoxyethyl 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-(oxan-2-yloxy)propanoate (PubChem CID 21351592) has the molecular formula C26H44O5 and a molecular weight of 436.63 g/mol. Its IUPAC name is 1-ethoxyethyl 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-(oxan-2-yloxy)propanoate.

Molecular Properties

Compound Name1-ethoxyethyl 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-(oxan-2-yloxy)propanoate
PubChem CID21351592
Molecular FormulaC26H44O5
Molecular Weight436.63 g/mol
Exact Mass436.32
IUPAC Name1-ethoxyethyl 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-(oxan-2-yloxy)propanoate
SMILESCCOC(C)OC(=O)CC(OC1CCCCO1)C1CC2CC1C1C(CC)CC(CC)C21
InChIInChI=1S/C26H44O5/c1-5-17-12-18(6-2)26-21-14-19(25(17)26)13-20(21)22(31-24-10-8-9-11-29-24)15-23(27)30-16(4)28-7-3/h16-22,24-26H,5-15H2,1-4H3
InChIKeyQWWIPSHNHOPRCQ-UHFFFAOYSA-N
XLogP5.56
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.63
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-8-tricyclo[5.2.1.02,6]decanyl)-3-(oxan-2-yloxy)propanoate?
The IUPAC name of 1-ethoxyethyl 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-(oxan-2-yloxy)propanoate (CID 21351592) is 1-ethoxyethyl 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-(oxan-2-yloxy)propanoate.
What is the SMILES notation for 1-ethoxyethyl 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-(oxan-2-yloxy)propanoate?
The canonical SMILES for 1-ethoxyethyl 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-(oxan-2-yloxy)propanoate is CCOC(C)OC(=O)CC(OC1CCCCO1)C1CC2CC1C1C(CC)CC(CC)C21.
What is the InChIKey of 1-ethoxyethyl 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-(oxan-2-yloxy)propanoate?
The InChIKey is QWWIPSHNHOPRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O5/c1-5-17-12-18(6-2)26-21-14-19(25(17)26)13-20(21)22(31-24-10-8-9-11-29-24)15-23(27)30-16(4)28-7-3/h16-22,24-26H,5-15H2,1-4H3.
What are the key properties of 1-ethoxyethyl 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-(oxan-2-yloxy)propanoate?
1-ethoxyethyl 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-(oxan-2-yloxy)propanoate has a molecular weight of 436.63 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyethyl 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-(oxan-2-yloxy)propanoate is sourced from PubChem (CID 21351592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).