dimethyl 4-acetyl-5-ethylcyclohexa-1,4-diene-1,2-dicarboxylate

C14H18O5 — CID 101419026

IUPACdimethyl 4-acetyl-5-ethylcyclohexa-1,4-diene-1,2-dicarboxylate
SMILESCCC1=C(C(C)=O)CC(C(=O)OC)=C(C(=O)OC)C1
InChIInChI=1S/C14H18O5/c1-5-9-6-11(13(16)18-3)12(14(17)19-4)7-10(9)8(2)15/h5-7H2,1-4H3
InChIKeySYSSYNURCPQFMS-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.72
Rot. Bonds4

About dimethyl 4-acetyl-5-ethylcyclohexa-1,4-diene-1,2-dicarboxylate

dimethyl 4-acetyl-5-ethylcyclohexa-1,4-diene-1,2-dicarboxylate (PubChem CID 101419026) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is dimethyl 4-acetyl-5-ethylcyclohexa-1,4-diene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-acetyl-5-ethylcyclohexa-1,4-diene-1,2-dicarboxylate
PubChem CID101419026
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Namedimethyl 4-acetyl-5-ethylcyclohexa-1,4-diene-1,2-dicarboxylate
SMILESCCC1=C(C(C)=O)CC(C(=O)OC)=C(C(=O)OC)C1
InChIInChI=1S/C14H18O5/c1-5-9-6-11(13(16)18-3)12(14(17)19-4)7-10(9)8(2)15/h5-7H2,1-4H3
InChIKeySYSSYNURCPQFMS-UHFFFAOYSA-N
XLogP1.72
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-acetyl-5-ethylcyclohexa-1,4-diene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-acetyl-5-ethylcyclohexa-1,4-diene-1,2-dicarboxylate (CID 101419026) is dimethyl 4-acetyl-5-ethylcyclohexa-1,4-diene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-acetyl-5-ethylcyclohexa-1,4-diene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-acetyl-5-ethylcyclohexa-1,4-diene-1,2-dicarboxylate is CCC1=C(C(C)=O)CC(C(=O)OC)=C(C(=O)OC)C1.
What is the InChIKey of dimethyl 4-acetyl-5-ethylcyclohexa-1,4-diene-1,2-dicarboxylate?
The InChIKey is SYSSYNURCPQFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-5-9-6-11(13(16)18-3)12(14(17)19-4)7-10(9)8(2)15/h5-7H2,1-4H3.
What are the key properties of dimethyl 4-acetyl-5-ethylcyclohexa-1,4-diene-1,2-dicarboxylate?
dimethyl 4-acetyl-5-ethylcyclohexa-1,4-diene-1,2-dicarboxylate has a molecular weight of 266.29 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-acetyl-5-ethylcyclohexa-1,4-diene-1,2-dicarboxylate is sourced from PubChem (CID 101419026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).