3-O-ethyl 1-O-methyl cyclohex-3-ene-1,3-dicarboxylate

C11H16O4 — CID 54300120

IUPAC3-O-ethyl 1-O-methyl cyclohex-3-ene-1,3-dicarboxylate
SMILESCCOC(=O)C1=CCCC(C(=O)OC)C1
InChIInChI=1S/C11H16O4/c1-3-15-11(13)9-6-4-5-8(7-9)10(12)14-2/h6,8H,3-5,7H2,1-2H3
InChIKeySDPGSCSSJMKRDV-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.45
Rot. Bonds3

About 3-O-ethyl 1-O-methyl cyclohex-3-ene-1,3-dicarboxylate

3-O-ethyl 1-O-methyl cyclohex-3-ene-1,3-dicarboxylate (PubChem CID 54300120) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 3-O-ethyl 1-O-methyl cyclohex-3-ene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 1-O-methyl cyclohex-3-ene-1,3-dicarboxylate
PubChem CID54300120
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name3-O-ethyl 1-O-methyl cyclohex-3-ene-1,3-dicarboxylate
SMILESCCOC(=O)C1=CCCC(C(=O)OC)C1
InChIInChI=1S/C11H16O4/c1-3-15-11(13)9-6-4-5-8(7-9)10(12)14-2/h6,8H,3-5,7H2,1-2H3
InChIKeySDPGSCSSJMKRDV-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 155524733
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triethyl (1R,2R)-cyclopent-3-ene-1,2,3-tricarboxylate
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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 1-O-methyl cyclohex-3-ene-1,3-dicarboxylate?
The IUPAC name of 3-O-ethyl 1-O-methyl cyclohex-3-ene-1,3-dicarboxylate (CID 54300120) is 3-O-ethyl 1-O-methyl cyclohex-3-ene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 1-O-methyl cyclohex-3-ene-1,3-dicarboxylate?
The canonical SMILES for 3-O-ethyl 1-O-methyl cyclohex-3-ene-1,3-dicarboxylate is CCOC(=O)C1=CCCC(C(=O)OC)C1.
What is the InChIKey of 3-O-ethyl 1-O-methyl cyclohex-3-ene-1,3-dicarboxylate?
The InChIKey is SDPGSCSSJMKRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-3-15-11(13)9-6-4-5-8(7-9)10(12)14-2/h6,8H,3-5,7H2,1-2H3.
What are the key properties of 3-O-ethyl 1-O-methyl cyclohex-3-ene-1,3-dicarboxylate?
3-O-ethyl 1-O-methyl cyclohex-3-ene-1,3-dicarboxylate has a molecular weight of 212.24 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 1-O-methyl cyclohex-3-ene-1,3-dicarboxylate is sourced from PubChem (CID 54300120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).