ethyl 6-cyclohex-3-en-1-yl-4-ethoxy-1-methyl-2-oxocyclohex-3-ene-1-carboxylate

C18H26O4 — CID 21491892

IUPACethyl 6-cyclohex-3-en-1-yl-4-ethoxy-1-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1(C)C(=O)C=C(OCC)CC1C1CC=CCC1
InChIInChI=1S/C18H26O4/c1-4-21-14-11-15(13-9-7-6-8-10-13)18(3,16(19)12-14)17(20)22-5-2/h6-7,12-13,15H,4-5,8-11H2,1-3H3
InChIKeyGHURIYWCKVAGII-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.42
Rot. Bonds5

About ethyl 6-cyclohex-3-en-1-yl-4-ethoxy-1-methyl-2-oxocyclohex-3-ene-1-carboxylate

ethyl 6-cyclohex-3-en-1-yl-4-ethoxy-1-methyl-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 21491892) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is ethyl 6-cyclohex-3-en-1-yl-4-ethoxy-1-methyl-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-cyclohex-3-en-1-yl-4-ethoxy-1-methyl-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID21491892
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Nameethyl 6-cyclohex-3-en-1-yl-4-ethoxy-1-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1(C)C(=O)C=C(OCC)CC1C1CC=CCC1
InChIInChI=1S/C18H26O4/c1-4-21-14-11-15(13-9-7-6-8-10-13)18(3,16(19)12-14)17(20)22-5-2/h6-7,12-13,15H,4-5,8-11H2,1-3H3
InChIKeyGHURIYWCKVAGII-UHFFFAOYSA-N
XLogP3.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-cyclohex-3-en-1-yl-4-ethoxy-1-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 6-cyclohex-3-en-1-yl-4-ethoxy-1-methyl-2-oxocyclohex-3-ene-1-carboxylate (CID 21491892) is ethyl 6-cyclohex-3-en-1-yl-4-ethoxy-1-methyl-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 6-cyclohex-3-en-1-yl-4-ethoxy-1-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 6-cyclohex-3-en-1-yl-4-ethoxy-1-methyl-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1(C)C(=O)C=C(OCC)CC1C1CC=CCC1.
What is the InChIKey of ethyl 6-cyclohex-3-en-1-yl-4-ethoxy-1-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is GHURIYWCKVAGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-4-21-14-11-15(13-9-7-6-8-10-13)18(3,16(19)12-14)17(20)22-5-2/h6-7,12-13,15H,4-5,8-11H2,1-3H3.
What are the key properties of ethyl 6-cyclohex-3-en-1-yl-4-ethoxy-1-methyl-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 6-cyclohex-3-en-1-yl-4-ethoxy-1-methyl-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 306.40 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-cyclohex-3-en-1-yl-4-ethoxy-1-methyl-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 21491892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).