1-cyclohexylpyrrole-2,5-dione;ethenyl 2-methylprop-2-enoate;ethenyl prop-2-enoate;2-methylprop-2-enyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate

C42H57NO12 — CID 159123824

IUPAC1-cyclohexylpyrrole-2,5-dione;ethenyl 2-methylprop-2-enoate;ethenyl prop-2-enoate;2-methylprop-2-enyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate
SMILESC=C(C)COC(=O)C(=C)C.C=CCOC(=O)C(=C)C.C=CCOC(=O)C=C.C=COC(=O)C(=C)C.C=COC(=O)C=C.O=C1C=CC(=O)N1C1CCCCC1
InChIInChI=1S/C10H13NO2.C8H12O2.C7H10O2.2C6H8O2.C5H6O2/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8;1-6(2)5-10-8(9)7(3)4;1-4-5-9-7(8)6(2)3;1-4-8-6(7)5(2)3;1-3-5-8-6(7)4-2;1-3-5(6)7-4-2/h6-8H,1-5H2;1,3,5H2,2,4H3;4H,1-2,5H2,3H3;4H,1-2H2,3H3;3-4H,1-2,5H2;3-4H,1-2H2
InChIKeyKGAMEPNVLHMHHE-UHFFFAOYSA-N
MW767.91 g/mol
LogP7.23
Rot. Bonds14

About 1-cyclohexylpyrrole-2,5-dione;ethenyl 2-methylprop-2-enoate;ethenyl prop-2-enoate;2-methylprop-2-enyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate

1-cyclohexylpyrrole-2,5-dione;ethenyl 2-methylprop-2-enoate;ethenyl prop-2-enoate;2-methylprop-2-enyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate (PubChem CID 159123824) has the molecular formula C42H57NO12 and a molecular weight of 767.91 g/mol. Its IUPAC name is 1-cyclohexylpyrrole-2,5-dione;ethenyl 2-methylprop-2-enoate;ethenyl prop-2-enoate;2-methylprop-2-enyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate.

Molecular Properties

Compound Name1-cyclohexylpyrrole-2,5-dione;ethenyl 2-methylprop-2-enoate;ethenyl prop-2-enoate;2-methylprop-2-enyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate
PubChem CID159123824
Molecular FormulaC42H57NO12
Molecular Weight767.91 g/mol
Exact Mass767.39
IUPAC Name1-cyclohexylpyrrole-2,5-dione;ethenyl 2-methylprop-2-enoate;ethenyl prop-2-enoate;2-methylprop-2-enyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate
SMILESC=C(C)COC(=O)C(=C)C.C=CCOC(=O)C(=C)C.C=CCOC(=O)C=C.C=COC(=O)C(=C)C.C=COC(=O)C=C.O=C1C=CC(=O)N1C1CCCCC1
InChIInChI=1S/C10H13NO2.C8H12O2.C7H10O2.2C6H8O2.C5H6O2/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8;1-6(2)5-10-8(9)7(3)4;1-4-5-9-7(8)6(2)3;1-4-8-6(7)5(2)3;1-3-5-8-6(7)4-2;1-3-5(6)7-4-2/h6-8H,1-5H2;1,3,5H2,2,4H3;4H,1-2,5H2,3H3;4H,1-2H2,3H3;3-4H,1-2,5H2;3-4H,1-2H2
InChIKeyKGAMEPNVLHMHHE-UHFFFAOYSA-N
XLogP7.23
TPSA168.88 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500767.91
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-cyclohexylpyrrole-2,5-dione;ethenyl 2-methylprop-2-enoate;ethenyl prop-2-enoate;2-methylprop-2-enyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylpyrrole-2,5-dione;ethenyl 2-methylprop-2-enoate;ethenyl prop-2-enoate;2-methylprop-2-enyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate?
The IUPAC name of 1-cyclohexylpyrrole-2,5-dione;ethenyl 2-methylprop-2-enoate;ethenyl prop-2-enoate;2-methylprop-2-enyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate (CID 159123824) is 1-cyclohexylpyrrole-2,5-dione;ethenyl 2-methylprop-2-enoate;ethenyl prop-2-enoate;2-methylprop-2-enyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate.
What is the SMILES notation for 1-cyclohexylpyrrole-2,5-dione;ethenyl 2-methylprop-2-enoate;ethenyl prop-2-enoate;2-methylprop-2-enyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate?
The canonical SMILES for 1-cyclohexylpyrrole-2,5-dione;ethenyl 2-methylprop-2-enoate;ethenyl prop-2-enoate;2-methylprop-2-enyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate is C=C(C)COC(=O)C(=C)C.C=CCOC(=O)C(=C)C.C=CCOC(=O)C=C.C=COC(=O)C(=C)C.C=COC(=O)C=C.O=C1C=CC(=O)N1C1CCCCC1.
What is the InChIKey of 1-cyclohexylpyrrole-2,5-dione;ethenyl 2-methylprop-2-enoate;ethenyl prop-2-enoate;2-methylprop-2-enyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate?
The InChIKey is KGAMEPNVLHMHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2.C8H12O2.C7H10O2.2C6H8O2.C5H6O2/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8;1-6(2)5-10-8(9)7(3)4;1-4-5-9-7(8)6(2)3;1-4-8-6(7)5(2)3;1-3-5-8-6(7)4-2;1-3-5(6)7-4-2/h6-8H,1-5H2;1,3,5H2,2,4H3;4H,1-2,5H2,3H3;4H,1-2H2,3H3;3-4H,1-2,5H2;3-4H,1-2H2.
What are the key properties of 1-cyclohexylpyrrole-2,5-dione;ethenyl 2-methylprop-2-enoate;ethenyl prop-2-enoate;2-methylprop-2-enyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate?
1-cyclohexylpyrrole-2,5-dione;ethenyl 2-methylprop-2-enoate;ethenyl prop-2-enoate;2-methylprop-2-enyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate has a molecular weight of 767.91 g/mol, XLogP of 7.23, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylpyrrole-2,5-dione;ethenyl 2-methylprop-2-enoate;ethenyl prop-2-enoate;2-methylprop-2-enyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate is sourced from PubChem (CID 159123824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).