bis(2-methylprop-2-enoyl) cyclohexane-1,2-dicarboxylate

C16H20O6 — CID 87249059

IUPACbis(2-methylprop-2-enoyl) cyclohexane-1,2-dicarboxylate
SMILESC=C(C)C(=O)OC(=O)C1CCCCC1C(=O)OC(=O)C(=C)C
InChIInChI=1S/C16H20O6/c1-9(2)13(17)21-15(19)11-7-5-6-8-12(11)16(20)22-14(18)10(3)4/h11-12H,1,3,5-8H2,2,4H3
InChIKeyDCZPYGVQHPGLEI-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.08
Rot. Bonds4

About bis(2-methylprop-2-enoyl) cyclohexane-1,2-dicarboxylate

bis(2-methylprop-2-enoyl) cyclohexane-1,2-dicarboxylate (PubChem CID 87249059) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is bis(2-methylprop-2-enoyl) cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylprop-2-enoyl) cyclohexane-1,2-dicarboxylate
PubChem CID87249059
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Namebis(2-methylprop-2-enoyl) cyclohexane-1,2-dicarboxylate
SMILESC=C(C)C(=O)OC(=O)C1CCCCC1C(=O)OC(=O)C(=C)C
InChIInChI=1S/C16H20O6/c1-9(2)13(17)21-15(19)11-7-5-6-8-12(11)16(20)22-14(18)10(3)4/h11-12H,1,3,5-8H2,2,4H3
InChIKeyDCZPYGVQHPGLEI-UHFFFAOYSA-N
XLogP2.08
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylprop-2-enoyl) cyclohexane-1,2-dicarboxylate?
The IUPAC name of bis(2-methylprop-2-enoyl) cyclohexane-1,2-dicarboxylate (CID 87249059) is bis(2-methylprop-2-enoyl) cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for bis(2-methylprop-2-enoyl) cyclohexane-1,2-dicarboxylate?
The canonical SMILES for bis(2-methylprop-2-enoyl) cyclohexane-1,2-dicarboxylate is C=C(C)C(=O)OC(=O)C1CCCCC1C(=O)OC(=O)C(=C)C.
What is the InChIKey of bis(2-methylprop-2-enoyl) cyclohexane-1,2-dicarboxylate?
The InChIKey is DCZPYGVQHPGLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6/c1-9(2)13(17)21-15(19)11-7-5-6-8-12(11)16(20)22-14(18)10(3)4/h11-12H,1,3,5-8H2,2,4H3.
What are the key properties of bis(2-methylprop-2-enoyl) cyclohexane-1,2-dicarboxylate?
bis(2-methylprop-2-enoyl) cyclohexane-1,2-dicarboxylate has a molecular weight of 308.33 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylprop-2-enoyl) cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 87249059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).