diethyl 6-methylcyclohepta-1,3-diene-1,2-dicarboxylate

C14H20O4 — CID 66809538

IUPACdiethyl 6-methylcyclohepta-1,3-diene-1,2-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)CC(C)CC=C1
InChIInChI=1S/C14H20O4/c1-4-17-13(15)11-8-6-7-10(3)9-12(11)14(16)18-5-2/h6,8,10H,4-5,7,9H2,1-3H3
InChIKeyBSQCGOQUKZMNME-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.40
Rot. Bonds4

About diethyl 6-methylcyclohepta-1,3-diene-1,2-dicarboxylate

diethyl 6-methylcyclohepta-1,3-diene-1,2-dicarboxylate (PubChem CID 66809538) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is diethyl 6-methylcyclohepta-1,3-diene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-methylcyclohepta-1,3-diene-1,2-dicarboxylate
PubChem CID66809538
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namediethyl 6-methylcyclohepta-1,3-diene-1,2-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)CC(C)CC=C1
InChIInChI=1S/C14H20O4/c1-4-17-13(15)11-8-6-7-10(3)9-12(11)14(16)18-5-2/h6,8,10H,4-5,7,9H2,1-3H3
InChIKeyBSQCGOQUKZMNME-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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Frequently Asked Questions

What is the IUPAC name of diethyl 6-methylcyclohepta-1,3-diene-1,2-dicarboxylate?
The IUPAC name of diethyl 6-methylcyclohepta-1,3-diene-1,2-dicarboxylate (CID 66809538) is diethyl 6-methylcyclohepta-1,3-diene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 6-methylcyclohepta-1,3-diene-1,2-dicarboxylate?
The canonical SMILES for diethyl 6-methylcyclohepta-1,3-diene-1,2-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)CC(C)CC=C1.
What is the InChIKey of diethyl 6-methylcyclohepta-1,3-diene-1,2-dicarboxylate?
The InChIKey is BSQCGOQUKZMNME-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/h6,8,10H,4-5,7,9H2,1-3H3.
What are the key properties of diethyl 6-methylcyclohepta-1,3-diene-1,2-dicarboxylate?
diethyl 6-methylcyclohepta-1,3-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 6-methylcyclohepta-1,3-diene-1,2-dicarboxylate is sourced from PubChem (CID 66809538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).