ethyl 1-acetyl-3-(diethoxymethyl)cyclohex-3-ene-1-carboxylate

C16H26O5 — CID 90434361

IUPACethyl 1-acetyl-3-(diethoxymethyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1(C(C)=O)CCC=C(C(OCC)OCC)C1
InChIInChI=1S/C16H26O5/c1-5-19-14(20-6-2)13-9-8-10-16(11-13,12(4)17)15(18)21-7-3/h9,14H,5-8,10-11H2,1-4H3
InChIKeyYYVBCSWWTYGYIQ-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.63
Rot. Bonds8

About ethyl 1-acetyl-3-(diethoxymethyl)cyclohex-3-ene-1-carboxylate

ethyl 1-acetyl-3-(diethoxymethyl)cyclohex-3-ene-1-carboxylate (PubChem CID 90434361) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is ethyl 1-acetyl-3-(diethoxymethyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-acetyl-3-(diethoxymethyl)cyclohex-3-ene-1-carboxylate
PubChem CID90434361
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Nameethyl 1-acetyl-3-(diethoxymethyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1(C(C)=O)CCC=C(C(OCC)OCC)C1
InChIInChI=1S/C16H26O5/c1-5-19-14(20-6-2)13-9-8-10-16(11-13,12(4)17)15(18)21-7-3/h9,14H,5-8,10-11H2,1-4H3
InChIKeyYYVBCSWWTYGYIQ-UHFFFAOYSA-N
XLogP2.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-acetyl-3-(diethoxymethyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 1-acetyl-3-(diethoxymethyl)cyclohex-3-ene-1-carboxylate (CID 90434361) is ethyl 1-acetyl-3-(diethoxymethyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 1-acetyl-3-(diethoxymethyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 1-acetyl-3-(diethoxymethyl)cyclohex-3-ene-1-carboxylate is CCOC(=O)C1(C(C)=O)CCC=C(C(OCC)OCC)C1.
What is the InChIKey of ethyl 1-acetyl-3-(diethoxymethyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is YYVBCSWWTYGYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-5-19-14(20-6-2)13-9-8-10-16(11-13,12(4)17)15(18)21-7-3/h9,14H,5-8,10-11H2,1-4H3.
What are the key properties of ethyl 1-acetyl-3-(diethoxymethyl)cyclohex-3-ene-1-carboxylate?
ethyl 1-acetyl-3-(diethoxymethyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 298.38 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-acetyl-3-(diethoxymethyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 90434361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).