diethyl cyclohepta-2,7-diene-1,2-dicarboxylate

C13H18O4 — CID 66809712

IUPACdiethyl cyclohepta-2,7-diene-1,2-dicarboxylate
SMILESCCOC(=O)C1=CCCCC=C1C(=O)OCC
InChIInChI=1S/C13H18O4/c1-3-16-12(14)10-8-6-5-7-9-11(10)13(15)17-4-2/h8-9H,3-7H2,1-2H3
InChIKeySIYJUGCUZGHKEA-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.15
Rot. Bonds4

About diethyl cyclohepta-2,7-diene-1,2-dicarboxylate

diethyl cyclohepta-2,7-diene-1,2-dicarboxylate (PubChem CID 66809712) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is diethyl cyclohepta-2,7-diene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl cyclohepta-2,7-diene-1,2-dicarboxylate
PubChem CID66809712
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namediethyl cyclohepta-2,7-diene-1,2-dicarboxylate
SMILESCCOC(=O)C1=CCCCC=C1C(=O)OCC
InChIInChI=1S/C13H18O4/c1-3-16-12(14)10-8-6-5-7-9-11(10)13(15)17-4-2/h8-9H,3-7H2,1-2H3
InChIKeySIYJUGCUZGHKEA-UHFFFAOYSA-N
XLogP2.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 4-methylcyclohepta-2,7-diene-1,2-dicarboxylate
CID 66809203
ethyl cycloundecene-1-carboxylate
CID 154164177
diethyl cyclohepta-2,4,7-triene-1,2-dicarboxylate
CID 66809592
ethyl (6S)-6-chlorocyclohexene-1-carboxylate
CID 124705412
ethyl (6Z)-1-oxacyclopentadec-6-ene-7-carboxylate
CID 102299212
ethyl 2-(cyclohexen-1-yl)pyrimidine-5-carboxylate
CID 178137636
diethyl 4H-selenopyran-2,6-dicarboxylate
CID 10661071
diethyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 13042860
ethyl 5-oxo-2H-thiepine-4-carboxylate
CID 172801638
ethyl 2-methylcyclohex-2-ene-1-carboxylate
CID 10397194
ethyl 5-oxocyclohexene-1-carboxylate
CID 101467436
ethyl 3-(cyclopenten-1-yl)prop-2-ynoate
CID 102325118

Frequently Asked Questions

What is the IUPAC name of diethyl cyclohepta-2,7-diene-1,2-dicarboxylate?
The IUPAC name of diethyl cyclohepta-2,7-diene-1,2-dicarboxylate (CID 66809712) is diethyl cyclohepta-2,7-diene-1,2-dicarboxylate.
What is the SMILES notation for diethyl cyclohepta-2,7-diene-1,2-dicarboxylate?
The canonical SMILES for diethyl cyclohepta-2,7-diene-1,2-dicarboxylate is CCOC(=O)C1=CCCCC=C1C(=O)OCC.
What is the InChIKey of diethyl cyclohepta-2,7-diene-1,2-dicarboxylate?
The InChIKey is SIYJUGCUZGHKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-16-12(14)10-8-6-5-7-9-11(10)13(15)17-4-2/h8-9H,3-7H2,1-2H3.
What are the key properties of diethyl cyclohepta-2,7-diene-1,2-dicarboxylate?
diethyl cyclohepta-2,7-diene-1,2-dicarboxylate has a molecular weight of 238.28 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl cyclohepta-2,7-diene-1,2-dicarboxylate is sourced from PubChem (CID 66809712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).