oxan-2-yl 2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)acetate

C21H34O3 — CID 21351631

IUPACoxan-2-yl 2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)acetate
SMILESCCC1CC(CC)C2C3CC(CC3CC(=O)OC3CCCCO3)C12
InChIInChI=1S/C21H34O3/c1-3-13-9-14(4-2)21-17-11-16(20(13)21)10-15(17)12-18(22)24-19-7-5-6-8-23-19/h13-17,19-21H,3-12H2,1-2H3
InChIKeyMXLKQFHDKLHSTA-UHFFFAOYSA-N
MW334.50 g/mol
LogP4.79
Rot. Bonds5

About oxan-2-yl 2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)acetate

oxan-2-yl 2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)acetate (PubChem CID 21351631) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is oxan-2-yl 2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)acetate.

Molecular Properties

Compound Nameoxan-2-yl 2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)acetate
PubChem CID21351631
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Nameoxan-2-yl 2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)acetate
SMILESCCC1CC(CC)C2C3CC(CC3CC(=O)OC3CCCCO3)C12
InChIInChI=1S/C21H34O3/c1-3-13-9-14(4-2)21-17-11-16(20(13)21)10-15(17)12-18(22)24-19-7-5-6-8-23-19/h13-17,19-21H,3-12H2,1-2H3
InChIKeyMXLKQFHDKLHSTA-UHFFFAOYSA-N
XLogP4.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of oxan-2-yl 2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)acetate?
The IUPAC name of oxan-2-yl 2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)acetate (CID 21351631) is oxan-2-yl 2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)acetate.
What is the SMILES notation for oxan-2-yl 2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)acetate?
The canonical SMILES for oxan-2-yl 2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)acetate is CCC1CC(CC)C2C3CC(CC3CC(=O)OC3CCCCO3)C12.
What is the InChIKey of oxan-2-yl 2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)acetate?
The InChIKey is MXLKQFHDKLHSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-3-13-9-14(4-2)21-17-11-16(20(13)21)10-15(17)12-18(22)24-19-7-5-6-8-23-19/h13-17,19-21H,3-12H2,1-2H3.
What are the key properties of oxan-2-yl 2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)acetate?
oxan-2-yl 2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)acetate has a molecular weight of 334.50 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl 2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)acetate is sourced from PubChem (CID 21351631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).