ethyl 1-(1-ethoxycarbonyl-2,5,6,6-tetramethylcyclohex-2-en-1-yl)oxy-2,5,6,6-tetramethylcyclohex-2-ene-1-carboxylate

C26H42O5 — CID 70506685

IUPACethyl 1-(1-ethoxycarbonyl-2,5,6,6-tetramethylcyclohex-2-en-1-yl)oxy-2,5,6,6-tetramethylcyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1(OC2(C(=O)OCC)C(C)=CCC(C)C2(C)C)C(C)=CCC(C)C1(C)C
InChIInChI=1S/C26H42O5/c1-11-29-21(27)25(19(5)15-13-17(3)23(25,7)8)31-26(22(28)30-12-2)20(6)16-14-18(4)24(26,9)10/h15-18H,11-14H2,1-10H3
InChIKeyGZERTHNFIIGYNS-UHFFFAOYSA-N
MW434.62 g/mol
LogP5.63
Rot. Bonds6

About ethyl 1-(1-ethoxycarbonyl-2,5,6,6-tetramethylcyclohex-2-en-1-yl)oxy-2,5,6,6-tetramethylcyclohex-2-ene-1-carboxylate

ethyl 1-(1-ethoxycarbonyl-2,5,6,6-tetramethylcyclohex-2-en-1-yl)oxy-2,5,6,6-tetramethylcyclohex-2-ene-1-carboxylate (PubChem CID 70506685) has the molecular formula C26H42O5 and a molecular weight of 434.62 g/mol. Its IUPAC name is ethyl 1-(1-ethoxycarbonyl-2,5,6,6-tetramethylcyclohex-2-en-1-yl)oxy-2,5,6,6-tetramethylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-ethoxycarbonyl-2,5,6,6-tetramethylcyclohex-2-en-1-yl)oxy-2,5,6,6-tetramethylcyclohex-2-ene-1-carboxylate
PubChem CID70506685
Molecular FormulaC26H42O5
Molecular Weight434.62 g/mol
Exact Mass434.30
IUPAC Nameethyl 1-(1-ethoxycarbonyl-2,5,6,6-tetramethylcyclohex-2-en-1-yl)oxy-2,5,6,6-tetramethylcyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1(OC2(C(=O)OCC)C(C)=CCC(C)C2(C)C)C(C)=CCC(C)C1(C)C
InChIInChI=1S/C26H42O5/c1-11-29-21(27)25(19(5)15-13-17(3)23(25,7)8)31-26(22(28)30-12-2)20(6)16-14-18(4)24(26,9)10/h15-18H,11-14H2,1-10H3
InChIKeyGZERTHNFIIGYNS-UHFFFAOYSA-N
XLogP5.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 1-(1-ethoxycarbonyl-2,5,6,6-tetramethylcyclohex-2-en-1-yl)oxy-2,5,6,6-tetramethylcyclohex-2-ene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-ethoxycarbonyl-2,5,6,6-tetramethylcyclohex-2-en-1-yl)oxy-2,5,6,6-tetramethylcyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl 1-(1-ethoxycarbonyl-2,5,6,6-tetramethylcyclohex-2-en-1-yl)oxy-2,5,6,6-tetramethylcyclohex-2-ene-1-carboxylate (CID 70506685) is ethyl 1-(1-ethoxycarbonyl-2,5,6,6-tetramethylcyclohex-2-en-1-yl)oxy-2,5,6,6-tetramethylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 1-(1-ethoxycarbonyl-2,5,6,6-tetramethylcyclohex-2-en-1-yl)oxy-2,5,6,6-tetramethylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl 1-(1-ethoxycarbonyl-2,5,6,6-tetramethylcyclohex-2-en-1-yl)oxy-2,5,6,6-tetramethylcyclohex-2-ene-1-carboxylate is CCOC(=O)C1(OC2(C(=O)OCC)C(C)=CCC(C)C2(C)C)C(C)=CCC(C)C1(C)C.
What is the InChIKey of ethyl 1-(1-ethoxycarbonyl-2,5,6,6-tetramethylcyclohex-2-en-1-yl)oxy-2,5,6,6-tetramethylcyclohex-2-ene-1-carboxylate?
The InChIKey is GZERTHNFIIGYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O5/c1-11-29-21(27)25(19(5)15-13-17(3)23(25,7)8)31-26(22(28)30-12-2)20(6)16-14-18(4)24(26,9)10/h15-18H,11-14H2,1-10H3.
What are the key properties of ethyl 1-(1-ethoxycarbonyl-2,5,6,6-tetramethylcyclohex-2-en-1-yl)oxy-2,5,6,6-tetramethylcyclohex-2-ene-1-carboxylate?
ethyl 1-(1-ethoxycarbonyl-2,5,6,6-tetramethylcyclohex-2-en-1-yl)oxy-2,5,6,6-tetramethylcyclohex-2-ene-1-carboxylate has a molecular weight of 434.62 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-ethoxycarbonyl-2,5,6,6-tetramethylcyclohex-2-en-1-yl)oxy-2,5,6,6-tetramethylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 70506685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).