ethyl 3-(3-oxatricyclo[4.1.0.02,4]heptan-2-yl)prop-2-ynoate

C11H12O3 — CID 90922063

IUPACethyl 3-(3-oxatricyclo[4.1.0.02,4]heptan-2-yl)prop-2-ynoate
SMILESCCOC(=O)C#CC12OC1CC1CC12
InChIInChI=1S/C11H12O3/c1-2-13-10(12)3-4-11-8-5-7(8)6-9(11)14-11/h7-9H,2,5-6H2,1H3
InChIKeyIDGBVORHHDSTEO-UHFFFAOYSA-N
MW192.21 g/mol
LogP0.73
Rot. Bonds1

About ethyl 3-(3-oxatricyclo[4.1.0.02,4]heptan-2-yl)prop-2-ynoate

ethyl 3-(3-oxatricyclo[4.1.0.02,4]heptan-2-yl)prop-2-ynoate (PubChem CID 90922063) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is ethyl 3-(3-oxatricyclo[4.1.0.02,4]heptan-2-yl)prop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-(3-oxatricyclo[4.1.0.02,4]heptan-2-yl)prop-2-ynoate
PubChem CID90922063
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Nameethyl 3-(3-oxatricyclo[4.1.0.02,4]heptan-2-yl)prop-2-ynoate
SMILESCCOC(=O)C#CC12OC1CC1CC12
InChIInChI=1S/C11H12O3/c1-2-13-10(12)3-4-11-8-5-7(8)6-9(11)14-11/h7-9H,2,5-6H2,1H3
InChIKeyIDGBVORHHDSTEO-UHFFFAOYSA-N
XLogP0.73
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(1-hydroxycyclobutyl)prop-2-ynoate
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CID 163831098
4-ethoxy-4-oxobut-2-ynoate
CID 71360575
ethyl 4-[2-[2-[2-(4-ethoxy-4-oxobut-2-ynoxy)ethoxy]ethoxy]ethoxy]but-2-ynoate
CID 59918021
4-O-[6-[4-[6-[4-[6-[4-[6-[4-[6-(4-ethoxy-4-oxobut-2-ynoyl)oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexyl] 1-O-ethyl but-2-ynedioate
CID 132916282
ethyl 4-hydroxy-4-methylpent-2-ynoate
CID 11228926
ethyl 3-spiro[2.4]heptan-7-ylprop-2-ynoate
CID 165466389
ethyl 3-(5,7,15-trihydroxy-10,14-dimethyl-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecanyl)prop-2-ynoate
CID 75303625
1-O-ethyl 4-O-(2-piperidin-4-ylpropan-2-yl) but-2-ynedioate
CID 170254914
ethyl 4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate
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ethyl prop-2-ynoate
CID 12182

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-oxatricyclo[4.1.0.02,4]heptan-2-yl)prop-2-ynoate?
The IUPAC name of ethyl 3-(3-oxatricyclo[4.1.0.02,4]heptan-2-yl)prop-2-ynoate (CID 90922063) is ethyl 3-(3-oxatricyclo[4.1.0.02,4]heptan-2-yl)prop-2-ynoate.
What is the SMILES notation for ethyl 3-(3-oxatricyclo[4.1.0.02,4]heptan-2-yl)prop-2-ynoate?
The canonical SMILES for ethyl 3-(3-oxatricyclo[4.1.0.02,4]heptan-2-yl)prop-2-ynoate is CCOC(=O)C#CC12OC1CC1CC12.
What is the InChIKey of ethyl 3-(3-oxatricyclo[4.1.0.02,4]heptan-2-yl)prop-2-ynoate?
The InChIKey is IDGBVORHHDSTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-2-13-10(12)3-4-11-8-5-7(8)6-9(11)14-11/h7-9H,2,5-6H2,1H3.
What are the key properties of ethyl 3-(3-oxatricyclo[4.1.0.02,4]heptan-2-yl)prop-2-ynoate?
ethyl 3-(3-oxatricyclo[4.1.0.02,4]heptan-2-yl)prop-2-ynoate has a molecular weight of 192.21 g/mol, XLogP of 0.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-oxatricyclo[4.1.0.02,4]heptan-2-yl)prop-2-ynoate is sourced from PubChem (CID 90922063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).