bis(prop-2-enyl) 1,4-dimethyl-2,5-dioxocyclohexane-1,4-dicarboxylate

C16H20O6 — CID 24894479

IUPACbis(prop-2-enyl) 1,4-dimethyl-2,5-dioxocyclohexane-1,4-dicarboxylate
SMILESC=CCOC(=O)C1(C)CC(=O)C(C)(C(=O)OCC=C)CC1=O
InChIInChI=1S/C16H20O6/c1-5-7-21-13(19)15(3)9-12(18)16(4,10-11(15)17)14(20)22-8-6-2/h5-6H,1-2,7-10H2,3-4H3
InChIKeyIPXNHRLVOVOGBH-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.39
Rot. Bonds6

About bis(prop-2-enyl) 1,4-dimethyl-2,5-dioxocyclohexane-1,4-dicarboxylate

bis(prop-2-enyl) 1,4-dimethyl-2,5-dioxocyclohexane-1,4-dicarboxylate (PubChem CID 24894479) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is bis(prop-2-enyl) 1,4-dimethyl-2,5-dioxocyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-enyl) 1,4-dimethyl-2,5-dioxocyclohexane-1,4-dicarboxylate
PubChem CID24894479
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Namebis(prop-2-enyl) 1,4-dimethyl-2,5-dioxocyclohexane-1,4-dicarboxylate
SMILESC=CCOC(=O)C1(C)CC(=O)C(C)(C(=O)OCC=C)CC1=O
InChIInChI=1S/C16H20O6/c1-5-7-21-13(19)15(3)9-12(18)16(4,10-11(15)17)14(20)22-8-6-2/h5-6H,1-2,7-10H2,3-4H3
InChIKeyIPXNHRLVOVOGBH-UHFFFAOYSA-N
XLogP1.39
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 1,4-dimethyl-2,5-dioxocyclohexane-1,4-dicarboxylate?
The IUPAC name of bis(prop-2-enyl) 1,4-dimethyl-2,5-dioxocyclohexane-1,4-dicarboxylate (CID 24894479) is bis(prop-2-enyl) 1,4-dimethyl-2,5-dioxocyclohexane-1,4-dicarboxylate.
What is the SMILES notation for bis(prop-2-enyl) 1,4-dimethyl-2,5-dioxocyclohexane-1,4-dicarboxylate?
The canonical SMILES for bis(prop-2-enyl) 1,4-dimethyl-2,5-dioxocyclohexane-1,4-dicarboxylate is C=CCOC(=O)C1(C)CC(=O)C(C)(C(=O)OCC=C)CC1=O.
What is the InChIKey of bis(prop-2-enyl) 1,4-dimethyl-2,5-dioxocyclohexane-1,4-dicarboxylate?
The InChIKey is IPXNHRLVOVOGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6/c1-5-7-21-13(19)15(3)9-12(18)16(4,10-11(15)17)14(20)22-8-6-2/h5-6H,1-2,7-10H2,3-4H3.
What are the key properties of bis(prop-2-enyl) 1,4-dimethyl-2,5-dioxocyclohexane-1,4-dicarboxylate?
bis(prop-2-enyl) 1,4-dimethyl-2,5-dioxocyclohexane-1,4-dicarboxylate has a molecular weight of 308.33 g/mol, XLogP of 1.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 1,4-dimethyl-2,5-dioxocyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 24894479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).