diethyl 4-methylcyclohepta-2,7-diene-1,2-dicarboxylate

C14H20O4 — CID 66809203

IUPACdiethyl 4-methylcyclohepta-2,7-diene-1,2-dicarboxylate
SMILESCCOC(=O)C1=CCCC(C)C=C1C(=O)OCC
InChIInChI=1S/C14H20O4/c1-4-17-13(15)11-8-6-7-10(3)9-12(11)14(16)18-5-2/h8-10H,4-7H2,1-3H3
InChIKeyJCZAKFXCORDYQZ-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.40
Rot. Bonds4

About diethyl 4-methylcyclohepta-2,7-diene-1,2-dicarboxylate

diethyl 4-methylcyclohepta-2,7-diene-1,2-dicarboxylate (PubChem CID 66809203) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is diethyl 4-methylcyclohepta-2,7-diene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-methylcyclohepta-2,7-diene-1,2-dicarboxylate
PubChem CID66809203
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namediethyl 4-methylcyclohepta-2,7-diene-1,2-dicarboxylate
SMILESCCOC(=O)C1=CCCC(C)C=C1C(=O)OCC
InChIInChI=1S/C14H20O4/c1-4-17-13(15)11-8-6-7-10(3)9-12(11)14(16)18-5-2/h8-10H,4-7H2,1-3H3
InChIKeyJCZAKFXCORDYQZ-UHFFFAOYSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl cyclohepta-2,7-diene-1,2-dicarboxylate
CID 66809712
ethyl 6-carbamoyl-5-methylcyclohexene-1-carboxylate
CID 57225543
diethyl (5E,7E)-2-cyano-1-[(1R)-2-hydroxy-1-phenylethyl]-3,4-dihydro-2H-azocine-6,7-dicarboxylate
CID 10949346
ethyl (5R)-5-(2-hydroxyethyl)cyclopentene-1-carboxylate
CID 139653519
diethyl cyclohepta-2,4,7-triene-1,2-dicarboxylate
CID 66809592
ethyl bicyclo[2.2.2]oct-2-ene-2-carboxylate
CID 122519867
ethyl (6S)-6-chlorocyclohexene-1-carboxylate
CID 124705412
ethyl 5-oxocyclohexene-1-carboxylate
CID 101467436
ethyl (5S)-5-methylsulfonyloxycyclohexene-1-carboxylate
CID 89347649
diethyl 3,4-dimethylcyclohept-4-ene-1,2-dicarboxylate
CID 66938765
ethyl (3S)-3-aminocyclohexene-1-carboxylate
CID 153367681
ethyl 2-methyl-2,3-dihydrofuran-5-carboxylate;methanol
CID 176996283

Frequently Asked Questions

What is the IUPAC name of diethyl 4-methylcyclohepta-2,7-diene-1,2-dicarboxylate?
The IUPAC name of diethyl 4-methylcyclohepta-2,7-diene-1,2-dicarboxylate (CID 66809203) is diethyl 4-methylcyclohepta-2,7-diene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 4-methylcyclohepta-2,7-diene-1,2-dicarboxylate?
The canonical SMILES for diethyl 4-methylcyclohepta-2,7-diene-1,2-dicarboxylate is CCOC(=O)C1=CCCC(C)C=C1C(=O)OCC.
What is the InChIKey of diethyl 4-methylcyclohepta-2,7-diene-1,2-dicarboxylate?
The InChIKey is JCZAKFXCORDYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-4-17-13(15)11-8-6-7-10(3)9-12(11)14(16)18-5-2/h8-10H,4-7H2,1-3H3.
What are the key properties of diethyl 4-methylcyclohepta-2,7-diene-1,2-dicarboxylate?
diethyl 4-methylcyclohepta-2,7-diene-1,2-dicarboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-methylcyclohepta-2,7-diene-1,2-dicarboxylate is sourced from PubChem (CID 66809203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).