ethyl (2E)-2-[(1R,4R,8R)-2-oxatricyclo[6.3.0.01,4]undecan-3-ylidene]acetate

C14H20O3 — CID 177428792

IUPACethyl (2E)-2-[(1R,4R,8R)-2-oxatricyclo[6.3.0.01,4]undecan-3-ylidene]acetate
SMILESCCOC(=O)/C=C1/O[C@]23CCC[C@H]2CCC[C@H]13
InChIInChI=1S/C14H20O3/c1-2-16-13(15)9-12-11-7-3-5-10-6-4-8-14(10,11)17-12/h9-11H,2-8H2,1H3/b12-9+/t10-,11-,14-/m1/s1
InChIKeyRBEZIYYRZUJFEP-ZMQVALAYSA-N
MW236.31 g/mol
LogP2.80
Rot. Bonds2

About ethyl (2E)-2-[(1R,4R,8R)-2-oxatricyclo[6.3.0.01,4]undecan-3-ylidene]acetate

ethyl (2E)-2-[(1R,4R,8R)-2-oxatricyclo[6.3.0.01,4]undecan-3-ylidene]acetate (PubChem CID 177428792) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl (2E)-2-[(1R,4R,8R)-2-oxatricyclo[6.3.0.01,4]undecan-3-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(1R,4R,8R)-2-oxatricyclo[6.3.0.01,4]undecan-3-ylidene]acetate
PubChem CID177428792
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nameethyl (2E)-2-[(1R,4R,8R)-2-oxatricyclo[6.3.0.01,4]undecan-3-ylidene]acetate
SMILESCCOC(=O)/C=C1/O[C@]23CCC[C@H]2CCC[C@H]13
InChIInChI=1S/C14H20O3/c1-2-16-13(15)9-12-11-7-3-5-10-6-4-8-14(10,11)17-12/h9-11H,2-8H2,1H3/b12-9+/t10-,11-,14-/m1/s1
InChIKeyRBEZIYYRZUJFEP-ZMQVALAYSA-N
XLogP2.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2E)-2-[(1R,4R,8R)-2-oxatricyclo[6.3.0.01,4]undecan-3-ylidene]acetate with MolForge

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Related Compounds

ethyl 2-(3-methyloxiran-2-ylidene)acetate
CID 141372783
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CID 11064879
ethyl (2E)-2-[(4aS,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-ylidene]acetate
CID 57379455
ethyl 3-cyclobutylprop-2-enoate
CID 54090850
ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate
CID 59093977
ethyl (E)-3-[(3aS,6aS)-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]prop-2-enoate
CID 11322007
ethyl 2-[4-(methoxymethyl)-3-oxospiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-ylidene]acetate
CID 118044774
ethyl 2-cyclobutylideneacetate
CID 15724666
ethyl (2E)-2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)cyclopentylidene]acetate
CID 177463101
ethyl (2E)-2-[(2E)-2-(2-ethoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10944902
ethyl (E)-3-(1-oxaspiro[4.5]decan-3-yl)prop-2-enoate
CID 168932647
ethyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate
CID 11140993

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(1R,4R,8R)-2-oxatricyclo[6.3.0.01,4]undecan-3-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(1R,4R,8R)-2-oxatricyclo[6.3.0.01,4]undecan-3-ylidene]acetate (CID 177428792) is ethyl (2E)-2-[(1R,4R,8R)-2-oxatricyclo[6.3.0.01,4]undecan-3-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(1R,4R,8R)-2-oxatricyclo[6.3.0.01,4]undecan-3-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(1R,4R,8R)-2-oxatricyclo[6.3.0.01,4]undecan-3-ylidene]acetate is CCOC(=O)/C=C1/O[C@]23CCC[C@H]2CCC[C@H]13.
What is the InChIKey of ethyl (2E)-2-[(1R,4R,8R)-2-oxatricyclo[6.3.0.01,4]undecan-3-ylidene]acetate?
The InChIKey is RBEZIYYRZUJFEP-ZMQVALAYSA-N. The full InChI is InChI=1S/C14H20O3/c1-2-16-13(15)9-12-11-7-3-5-10-6-4-8-14(10,11)17-12/h9-11H,2-8H2,1H3/b12-9+/t10-,11-,14-/m1/s1.
What are the key properties of ethyl (2E)-2-[(1R,4R,8R)-2-oxatricyclo[6.3.0.01,4]undecan-3-ylidene]acetate?
ethyl (2E)-2-[(1R,4R,8R)-2-oxatricyclo[6.3.0.01,4]undecan-3-ylidene]acetate has a molecular weight of 236.31 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(1R,4R,8R)-2-oxatricyclo[6.3.0.01,4]undecan-3-ylidene]acetate is sourced from PubChem (CID 177428792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).