ethyl 2-(2-adamantyl)-3-ethoxypropanoate

C17H28O3 — CID 19994438

IUPACethyl 2-(2-adamantyl)-3-ethoxypropanoate
SMILESCCOCC(C(=O)OCC)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H28O3/c1-3-19-10-15(17(18)20-4-2)16-13-6-11-5-12(8-13)9-14(16)7-11/h11-16H,3-10H2,1-2H3
InChIKeyUTFHRCLPCZXJQW-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.27
Rot. Bonds6

About ethyl 2-(2-adamantyl)-3-ethoxypropanoate

ethyl 2-(2-adamantyl)-3-ethoxypropanoate (PubChem CID 19994438) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is ethyl 2-(2-adamantyl)-3-ethoxypropanoate.

Molecular Properties

Compound Nameethyl 2-(2-adamantyl)-3-ethoxypropanoate
PubChem CID19994438
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Nameethyl 2-(2-adamantyl)-3-ethoxypropanoate
SMILESCCOCC(C(=O)OCC)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H28O3/c1-3-19-10-15(17(18)20-4-2)16-13-6-11-5-12(8-13)9-14(16)7-11/h11-16H,3-10H2,1-2H3
InChIKeyUTFHRCLPCZXJQW-UHFFFAOYSA-N
XLogP3.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-adamantyl)-3-ethoxypropanoate?
The IUPAC name of ethyl 2-(2-adamantyl)-3-ethoxypropanoate (CID 19994438) is ethyl 2-(2-adamantyl)-3-ethoxypropanoate.
What is the SMILES notation for ethyl 2-(2-adamantyl)-3-ethoxypropanoate?
The canonical SMILES for ethyl 2-(2-adamantyl)-3-ethoxypropanoate is CCOCC(C(=O)OCC)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of ethyl 2-(2-adamantyl)-3-ethoxypropanoate?
The InChIKey is UTFHRCLPCZXJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-3-19-10-15(17(18)20-4-2)16-13-6-11-5-12(8-13)9-14(16)7-11/h11-16H,3-10H2,1-2H3.
What are the key properties of ethyl 2-(2-adamantyl)-3-ethoxypropanoate?
ethyl 2-(2-adamantyl)-3-ethoxypropanoate has a molecular weight of 280.41 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-adamantyl)-3-ethoxypropanoate is sourced from PubChem (CID 19994438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).