ethyl (1R)-4-(2-ethoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate

C13H20O4 — CID 97177704

IUPACethyl (1R)-4-(2-ethoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)CC1=CC[C@H](C(=O)OCC)CC1
InChIInChI=1S/C13H20O4/c1-3-16-12(14)9-10-5-7-11(8-6-10)13(15)17-4-2/h5,11H,3-4,6-9H2,1-2H3/t11-/m0/s1
InChIKeyMKWUMZAFGNGUAU-NSHDSACASA-N
MW240.30 g/mol
LogP2.23
Rot. Bonds5

About ethyl (1R)-4-(2-ethoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate

ethyl (1R)-4-(2-ethoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate (PubChem CID 97177704) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl (1R)-4-(2-ethoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-4-(2-ethoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate
PubChem CID97177704
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nameethyl (1R)-4-(2-ethoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)CC1=CC[C@H](C(=O)OCC)CC1
InChIInChI=1S/C13H20O4/c1-3-16-12(14)9-10-5-7-11(8-6-10)13(15)17-4-2/h5,11H,3-4,6-9H2,1-2H3/t11-/m0/s1
InChIKeyMKWUMZAFGNGUAU-NSHDSACASA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-4-(2-ethoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R)-4-(2-ethoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate (CID 97177704) is ethyl (1R)-4-(2-ethoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R)-4-(2-ethoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R)-4-(2-ethoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate is CCOC(=O)CC1=CC[C@H](C(=O)OCC)CC1.
What is the InChIKey of ethyl (1R)-4-(2-ethoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is MKWUMZAFGNGUAU-NSHDSACASA-N. The full InChI is InChI=1S/C13H20O4/c1-3-16-12(14)9-10-5-7-11(8-6-10)13(15)17-4-2/h5,11H,3-4,6-9H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl (1R)-4-(2-ethoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate?
ethyl (1R)-4-(2-ethoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-4-(2-ethoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 97177704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).