bis(2-methylpropyl) (E)-2-methyl-4-methylidenepent-2-enedioate;ethene

C17H28O4 — CID 142644366

IUPACbis(2-methylpropyl) (E)-2-methyl-4-methylidenepent-2-enedioate;ethene
SMILESC=C.C=C(/C=C(\C)C(=O)OCC(C)C)C(=O)OCC(C)C
InChIInChI=1S/C15H24O4.C2H4/c1-10(2)8-18-14(16)12(5)7-13(6)15(17)19-9-11(3)4;1-2/h7,10-11H,5,8-9H2,1-4,6H3;1-2H2/b13-7+;
InChIKeyHFKVICBJEVQECA-FTPOTTDRSA-N
MW296.41 g/mol
LogP3.69
Rot. Bonds7

About bis(2-methylpropyl) (E)-2-methyl-4-methylidenepent-2-enedioate;ethene

bis(2-methylpropyl) (E)-2-methyl-4-methylidenepent-2-enedioate;ethene (PubChem CID 142644366) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is bis(2-methylpropyl) (E)-2-methyl-4-methylidenepent-2-enedioate;ethene.

Molecular Properties

Compound Namebis(2-methylpropyl) (E)-2-methyl-4-methylidenepent-2-enedioate;ethene
PubChem CID142644366
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Namebis(2-methylpropyl) (E)-2-methyl-4-methylidenepent-2-enedioate;ethene
SMILESC=C.C=C(/C=C(\C)C(=O)OCC(C)C)C(=O)OCC(C)C
InChIInChI=1S/C15H24O4.C2H4/c1-10(2)8-18-14(16)12(5)7-13(6)15(17)19-9-11(3)4;1-2/h7,10-11H,5,8-9H2,1-4,6H3;1-2H2/b13-7+;
InChIKeyHFKVICBJEVQECA-FTPOTTDRSA-N
XLogP3.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

bis(2-hydroxypropyl) (E)-2-methyl-4-methylidenepent-2-enedioate
CID 178067128
2-methylpropyl 4-amino-2-methyl-4-oxobut-2-enoate
CID 54504537
bis(hydroxymethyl) (E)-2-methyl-4-methylidenepent-2-enedioate
CID 178067121
1-O-(1-hydroxyethyl) 5-O-(2-methoxyethyl) (E)-2-methyl-4-methylidenepent-2-enedioate
CID 165175582
methyl 2-methylprop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid
CID 87544432
2-methylpropyl 3-methyl-2-methylidenebutanoate
CID 139998385
dibenzyl (E)-2-methyl-4-methylidenepent-2-enedioate
CID 166766307
2-methylpropyl 2-methylpenta-2,3-dienoate
CID 174631316
2-methylpropyl 3-methyl-2-methylidenepentanoate
CID 87812069
methyl 2-methylprop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid;prop-2-enal
CID 88829049
ethyl (E,5S)-5-hydroxy-2-methyl-4-methylidenehex-2-enoate
CID 124705619
2-methylpropyl 4-hydroxy-2-methylidenebutanoate
CID 175422489

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) (E)-2-methyl-4-methylidenepent-2-enedioate;ethene?
The IUPAC name of bis(2-methylpropyl) (E)-2-methyl-4-methylidenepent-2-enedioate;ethene (CID 142644366) is bis(2-methylpropyl) (E)-2-methyl-4-methylidenepent-2-enedioate;ethene.
What is the SMILES notation for bis(2-methylpropyl) (E)-2-methyl-4-methylidenepent-2-enedioate;ethene?
The canonical SMILES for bis(2-methylpropyl) (E)-2-methyl-4-methylidenepent-2-enedioate;ethene is C=C.C=C(/C=C(\C)C(=O)OCC(C)C)C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) (E)-2-methyl-4-methylidenepent-2-enedioate;ethene?
The InChIKey is HFKVICBJEVQECA-FTPOTTDRSA-N. The full InChI is InChI=1S/C15H24O4.C2H4/c1-10(2)8-18-14(16)12(5)7-13(6)15(17)19-9-11(3)4;1-2/h7,10-11H,5,8-9H2,1-4,6H3;1-2H2/b13-7+;.
What are the key properties of bis(2-methylpropyl) (E)-2-methyl-4-methylidenepent-2-enedioate;ethene?
bis(2-methylpropyl) (E)-2-methyl-4-methylidenepent-2-enedioate;ethene has a molecular weight of 296.41 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) (E)-2-methyl-4-methylidenepent-2-enedioate;ethene is sourced from PubChem (CID 142644366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).