bis[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2-dicarboxylate

C20H28O8 — CID 56993673

IUPACbis[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2-dicarboxylate
SMILESC=C(C)C(=O)OCCOC(=O)C1CCCCC1C(=O)OCCOC(=O)C(=C)C
InChIInChI=1S/C20H28O8/c1-13(2)17(21)25-9-11-27-19(23)15-7-5-6-8-16(15)20(24)28-12-10-26-18(22)14(3)4/h15-16H,1,3,5-12H2,2,4H3
InChIKeyKGZKKKOEQHJAKF-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.12
Rot. Bonds10

About bis[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2-dicarboxylate

bis[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2-dicarboxylate (PubChem CID 56993673) has the molecular formula C20H28O8 and a molecular weight of 396.44 g/mol. Its IUPAC name is bis[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2-dicarboxylate
PubChem CID56993673
Molecular FormulaC20H28O8
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Namebis[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2-dicarboxylate
SMILESC=C(C)C(=O)OCCOC(=O)C1CCCCC1C(=O)OCCOC(=O)C(=C)C
InChIInChI=1S/C20H28O8/c1-13(2)17(21)25-9-11-27-19(23)15-7-5-6-8-16(15)20(24)28-12-10-26-18(22)14(3)4/h15-16H,1,3,5-12H2,2,4H3
InChIKeyKGZKKKOEQHJAKF-UHFFFAOYSA-N
XLogP2.12
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2-dicarboxylate?
The IUPAC name of bis[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2-dicarboxylate (CID 56993673) is bis[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for bis[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2-dicarboxylate?
The canonical SMILES for bis[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2-dicarboxylate is C=C(C)C(=O)OCCOC(=O)C1CCCCC1C(=O)OCCOC(=O)C(=C)C.
What is the InChIKey of bis[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2-dicarboxylate?
The InChIKey is KGZKKKOEQHJAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O8/c1-13(2)17(21)25-9-11-27-19(23)15-7-5-6-8-16(15)20(24)28-12-10-26-18(22)14(3)4/h15-16H,1,3,5-12H2,2,4H3.
What are the key properties of bis[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2-dicarboxylate?
bis[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2-dicarboxylate has a molecular weight of 396.44 g/mol, XLogP of 2.12, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 56993673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).