diethyl 4-methylcyclohept-3-ene-1,1-dicarboxylate

C14H22O4 — CID 13423304

IUPACdiethyl 4-methylcyclohept-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=C(C)CCC1
InChIInChI=1S/C14H22O4/c1-4-17-12(15)14(13(16)18-5-2)9-6-7-11(3)8-10-14/h8H,4-7,9-10H2,1-3H3
InChIKeyPGZJHXCGTANQAM-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.62
Rot. Bonds4

About diethyl 4-methylcyclohept-3-ene-1,1-dicarboxylate

diethyl 4-methylcyclohept-3-ene-1,1-dicarboxylate (PubChem CID 13423304) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is diethyl 4-methylcyclohept-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-methylcyclohept-3-ene-1,1-dicarboxylate
PubChem CID13423304
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namediethyl 4-methylcyclohept-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=C(C)CCC1
InChIInChI=1S/C14H22O4/c1-4-17-12(15)14(13(16)18-5-2)9-6-7-11(3)8-10-14/h8H,4-7,9-10H2,1-3H3
InChIKeyPGZJHXCGTANQAM-UHFFFAOYSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 1,3-dimethylcyclopent-3-ene-1-carboxylate
CID 158121003
ethyl 1-carbonochloridoylcyclobutane-1-carboxylate
CID 19096810
ethyl 1-carbonobromidoylcyclobutane-1-carboxylate
CID 20826021
diethyl 3-(1-cyclopropylideneethyl)cyclopent-3-ene-1,1-dicarboxylate
CID 101382043
ethyl (3aS,8aR)-1-acetyl-8a-hydroxy-6-methyl-3,4,7,8-tetrahydroazulene-3a-carboxylate
CID 101350692
ethyl 1-carbonochloridoylcyclohexane-1-carboxylate
CID 23208979
diethyl 3-[(1S,2R)-2-ethoxycarbonylcyclopropyl]cyclopent-3-ene-1,1-dicarboxylate
CID 101388748
1-O'-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl cyclobutane-1,1-dicarboxylate
CID 118183207
diethyl (4E)-cyclotetradec-4-ene-1,1-dicarboxylate
CID 11515597
ethyl 3-methylidene-1-prop-2-ynoylcyclohexane-1-carboxylate
CID 11687199
1-O'-(2-aminoethyl) 1-O-ethyl cyclopropane-1,1-dicarboxylate
CID 151131649
diethyl (3E,5Z)-4-(phenoxymethyl)-5,6-dipropylcycloocta-3,5-diene-1,1-dicarboxylate
CID 134983705

Frequently Asked Questions

What is the IUPAC name of diethyl 4-methylcyclohept-3-ene-1,1-dicarboxylate?
The IUPAC name of diethyl 4-methylcyclohept-3-ene-1,1-dicarboxylate (CID 13423304) is diethyl 4-methylcyclohept-3-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 4-methylcyclohept-3-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl 4-methylcyclohept-3-ene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC=C(C)CCC1.
What is the InChIKey of diethyl 4-methylcyclohept-3-ene-1,1-dicarboxylate?
The InChIKey is PGZJHXCGTANQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-4-17-12(15)14(13(16)18-5-2)9-6-7-11(3)8-10-14/h8H,4-7,9-10H2,1-3H3.
What are the key properties of diethyl 4-methylcyclohept-3-ene-1,1-dicarboxylate?
diethyl 4-methylcyclohept-3-ene-1,1-dicarboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-methylcyclohept-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 13423304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).