diethyl 3-methylcyclohex-4-ene-1,2-dicarboxylate;4-methylcyclohex-4-ene-1,3-dicarboxylic acid

C22H32O8 — CID 158393327

IUPACdiethyl 3-methylcyclohex-4-ene-1,2-dicarboxylate;4-methylcyclohex-4-ene-1,3-dicarboxylic acid
SMILESCC1=CCC(C(=O)O)CC1C(=O)O.CCOC(=O)C1CC=CC(C)C1C(=O)OCC
InChIInChI=1S/C13H20O4.C9H12O4/c1-4-16-12(14)10-8-6-7-9(3)11(10)13(15)17-5-2;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h6-7,9-11H,4-5,8H2,1-3H3;2,6-7H,3-4H2,1H3,(H,10,11)(H,12,13)
InChIKeyGXFUYYQTGWIZCQ-UHFFFAOYSA-N
MW424.49 g/mol
LogP3.07
Rot. Bonds6

About diethyl 3-methylcyclohex-4-ene-1,2-dicarboxylate;4-methylcyclohex-4-ene-1,3-dicarboxylic acid

diethyl 3-methylcyclohex-4-ene-1,2-dicarboxylate;4-methylcyclohex-4-ene-1,3-dicarboxylic acid (PubChem CID 158393327) has the molecular formula C22H32O8 and a molecular weight of 424.49 g/mol. Its IUPAC name is diethyl 3-methylcyclohex-4-ene-1,2-dicarboxylate;4-methylcyclohex-4-ene-1,3-dicarboxylic acid.

Molecular Properties

Compound Namediethyl 3-methylcyclohex-4-ene-1,2-dicarboxylate;4-methylcyclohex-4-ene-1,3-dicarboxylic acid
PubChem CID158393327
Molecular FormulaC22H32O8
Molecular Weight424.49 g/mol
Exact Mass424.21
IUPAC Namediethyl 3-methylcyclohex-4-ene-1,2-dicarboxylate;4-methylcyclohex-4-ene-1,3-dicarboxylic acid
SMILESCC1=CCC(C(=O)O)CC1C(=O)O.CCOC(=O)C1CC=CC(C)C1C(=O)OCC
InChIInChI=1S/C13H20O4.C9H12O4/c1-4-16-12(14)10-8-6-7-9(3)11(10)13(15)17-5-2;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h6-7,9-11H,4-5,8H2,1-3H3;2,6-7H,3-4H2,1H3,(H,10,11)(H,12,13)
InChIKeyGXFUYYQTGWIZCQ-UHFFFAOYSA-N
XLogP3.07
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze diethyl 3-methylcyclohex-4-ene-1,2-dicarboxylate;4-methylcyclohex-4-ene-1,3-dicarboxylic acid with MolForge

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Related Compounds

(1R,2R,6R)-6-ethoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid
CID 144904032
dipropyl 3-methylcyclohex-4-ene-1,2-dicarboxylate
CID 66938232
diethyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 66938526
ethyl (5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-ene-1-carboxylate
CID 102015354
1-O-benzyl 2-O-butyl 3-methylcyclohex-4-ene-1,2-dicarboxylate
CID 67113186
2-ethoxycarbonylcyclobutane-1-carboxylic acid
CID 19889622
2-methyl-6-pentan-2-yloxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 175835677
ethyl 2-phenylcyclopropane-1-carboxylate;2-phenylcyclopropane-1-carboxylic acid
CID 70636165
methyl 6-ethyl-2-methylcyclohex-3-ene-1-carboxylate
CID 129216486
ethyl 2-benzoylcyclopropane-1-carboxylate
CID 15568394
trans-2-O-ethyl 1-O-phenyl (1R,2R)-cyclopropane-1,2-dicarboxylate
CID 101070997
diethyl 3,4-dimethylcyclohept-4-ene-1,2-dicarboxylate
CID 66938765

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methylcyclohex-4-ene-1,2-dicarboxylate;4-methylcyclohex-4-ene-1,3-dicarboxylic acid?
The IUPAC name of diethyl 3-methylcyclohex-4-ene-1,2-dicarboxylate;4-methylcyclohex-4-ene-1,3-dicarboxylic acid (CID 158393327) is diethyl 3-methylcyclohex-4-ene-1,2-dicarboxylate;4-methylcyclohex-4-ene-1,3-dicarboxylic acid.
What is the SMILES notation for diethyl 3-methylcyclohex-4-ene-1,2-dicarboxylate;4-methylcyclohex-4-ene-1,3-dicarboxylic acid?
The canonical SMILES for diethyl 3-methylcyclohex-4-ene-1,2-dicarboxylate;4-methylcyclohex-4-ene-1,3-dicarboxylic acid is CC1=CCC(C(=O)O)CC1C(=O)O.CCOC(=O)C1CC=CC(C)C1C(=O)OCC.
What is the InChIKey of diethyl 3-methylcyclohex-4-ene-1,2-dicarboxylate;4-methylcyclohex-4-ene-1,3-dicarboxylic acid?
The InChIKey is GXFUYYQTGWIZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4.C9H12O4/c1-4-16-12(14)10-8-6-7-9(3)11(10)13(15)17-5-2;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h6-7,9-11H,4-5,8H2,1-3H3;2,6-7H,3-4H2,1H3,(H,10,11)(H,12,13).
What are the key properties of diethyl 3-methylcyclohex-4-ene-1,2-dicarboxylate;4-methylcyclohex-4-ene-1,3-dicarboxylic acid?
diethyl 3-methylcyclohex-4-ene-1,2-dicarboxylate;4-methylcyclohex-4-ene-1,3-dicarboxylic acid has a molecular weight of 424.49 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methylcyclohex-4-ene-1,2-dicarboxylate;4-methylcyclohex-4-ene-1,3-dicarboxylic acid is sourced from PubChem (CID 158393327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).