ethyl 3-(1-adamantyl)-3-ethoxypropanoate

C17H28O3 — CID 57132141

IUPACethyl 3-(1-adamantyl)-3-ethoxypropanoate
SMILESCCOC(=O)CC(OCC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H28O3/c1-3-19-15(8-16(18)20-4-2)17-9-12-5-13(10-17)7-14(6-12)11-17/h12-15H,3-11H2,1-2H3
InChIKeyBAGWFTUCFMXBDX-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.56
Rot. Bonds6

About ethyl 3-(1-adamantyl)-3-ethoxypropanoate

ethyl 3-(1-adamantyl)-3-ethoxypropanoate (PubChem CID 57132141) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is ethyl 3-(1-adamantyl)-3-ethoxypropanoate.

Molecular Properties

Compound Nameethyl 3-(1-adamantyl)-3-ethoxypropanoate
PubChem CID57132141
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Nameethyl 3-(1-adamantyl)-3-ethoxypropanoate
SMILESCCOC(=O)CC(OCC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H28O3/c1-3-19-15(8-16(18)20-4-2)17-9-12-5-13(10-17)7-14(6-12)11-17/h12-15H,3-11H2,1-2H3
InChIKeyBAGWFTUCFMXBDX-UHFFFAOYSA-N
XLogP3.56
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 ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R)-2-(1-adamantyl)-2-aminoacetate
CID 124669862
1-(1-adamantyl)-3,3-diethoxypropan-1-one
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4-O-[2-(1-adamantyl)ethyl] 1-O-ethyl butanedioate
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ethyl (Z)-3-(1-adamantyl)-3-hydroxyprop-2-enoate
CID 54732525
ethoxy(1-tricyclo[3.3.1.03,7]nonanyl)methanamine
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ethyl 2-(3-hydroxyazetidin-3-yl)acetate
CID 125041879
3-(1-adamantyl)pentan-2-yl carbamate
CID 57081308
1-[5-[amino(hydroxy)methyl]-2-azatricyclo[3.3.1.13,7]decan-2-yl]propan-1-one
CID 123687175
ethyl (3R)-3-methylpentanoate
CID 7567160
4-(1-adamantyl)-2-methylidenepentanoic acid
CID 66657473
ethyl (3R)-3-ethoxy-3-methoxypropanoate
CID 129409053

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-adamantyl)-3-ethoxypropanoate?
The IUPAC name of ethyl 3-(1-adamantyl)-3-ethoxypropanoate (CID 57132141) is ethyl 3-(1-adamantyl)-3-ethoxypropanoate.
What is the SMILES notation for ethyl 3-(1-adamantyl)-3-ethoxypropanoate?
The canonical SMILES for ethyl 3-(1-adamantyl)-3-ethoxypropanoate is CCOC(=O)CC(OCC)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of ethyl 3-(1-adamantyl)-3-ethoxypropanoate?
The InChIKey is BAGWFTUCFMXBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-3-19-15(8-16(18)20-4-2)17-9-12-5-13(10-17)7-14(6-12)11-17/h12-15H,3-11H2,1-2H3.
What are the key properties of ethyl 3-(1-adamantyl)-3-ethoxypropanoate?
ethyl 3-(1-adamantyl)-3-ethoxypropanoate has a molecular weight of 280.41 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-adamantyl)-3-ethoxypropanoate is sourced from PubChem (CID 57132141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).