ethyl 2-(2-adamantyl)-3,3-diethoxypropanoate

C19H32O4 — CID 19994444

IUPACethyl 2-(2-adamantyl)-3,3-diethoxypropanoate
SMILESCCOC(=O)C(C(OCC)OCC)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H32O4/c1-4-21-18(20)17(19(22-5-2)23-6-3)16-14-8-12-7-13(10-14)11-15(16)9-12/h12-17,19H,4-11H2,1-3H3
InChIKeyLOQQLUDXTDMIDX-UHFFFAOYSA-N
MW324.46 g/mol
LogP3.64
Rot. Bonds8

About ethyl 2-(2-adamantyl)-3,3-diethoxypropanoate

ethyl 2-(2-adamantyl)-3,3-diethoxypropanoate (PubChem CID 19994444) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is ethyl 2-(2-adamantyl)-3,3-diethoxypropanoate.

Molecular Properties

Compound Nameethyl 2-(2-adamantyl)-3,3-diethoxypropanoate
PubChem CID19994444
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Nameethyl 2-(2-adamantyl)-3,3-diethoxypropanoate
SMILESCCOC(=O)C(C(OCC)OCC)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H32O4/c1-4-21-18(20)17(19(22-5-2)23-6-3)16-14-8-12-7-13(10-14)11-15(16)9-12/h12-17,19H,4-11H2,1-3H3
InChIKeyLOQQLUDXTDMIDX-UHFFFAOYSA-N
XLogP3.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 2-(2-adamantyl)-3,3-diethoxypropanoate?
The IUPAC name of ethyl 2-(2-adamantyl)-3,3-diethoxypropanoate (CID 19994444) is ethyl 2-(2-adamantyl)-3,3-diethoxypropanoate.
What is the SMILES notation for ethyl 2-(2-adamantyl)-3,3-diethoxypropanoate?
The canonical SMILES for ethyl 2-(2-adamantyl)-3,3-diethoxypropanoate is CCOC(=O)C(C(OCC)OCC)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of ethyl 2-(2-adamantyl)-3,3-diethoxypropanoate?
The InChIKey is LOQQLUDXTDMIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-4-21-18(20)17(19(22-5-2)23-6-3)16-14-8-12-7-13(10-14)11-15(16)9-12/h12-17,19H,4-11H2,1-3H3.
What are the key properties of ethyl 2-(2-adamantyl)-3,3-diethoxypropanoate?
ethyl 2-(2-adamantyl)-3,3-diethoxypropanoate has a molecular weight of 324.46 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-adamantyl)-3,3-diethoxypropanoate is sourced from PubChem (CID 19994444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).