bis(2-hydroxypropyl) (E)-2-methyl-4-methylidenepent-2-enedioate

C13H20O6 — CID 178067128

IUPACbis(2-hydroxypropyl) (E)-2-methyl-4-methylidenepent-2-enedioate
SMILESC=C(/C=C(\C)C(=O)OCC(C)O)C(=O)OCC(C)O
InChIInChI=1S/C13H20O6/c1-8(12(16)18-6-10(3)14)5-9(2)13(17)19-7-11(4)15/h5,10-11,14-15H,1,6-7H2,2-4H3/b9-5+
InChIKeyYWOVMLYIIXUGHD-WEVVVXLNSA-N
MW272.30 g/mol
LogP0.34
Rot. Bonds7

About bis(2-hydroxypropyl) (E)-2-methyl-4-methylidenepent-2-enedioate

bis(2-hydroxypropyl) (E)-2-methyl-4-methylidenepent-2-enedioate (PubChem CID 178067128) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is bis(2-hydroxypropyl) (E)-2-methyl-4-methylidenepent-2-enedioate.

Molecular Properties

Compound Namebis(2-hydroxypropyl) (E)-2-methyl-4-methylidenepent-2-enedioate
PubChem CID178067128
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Namebis(2-hydroxypropyl) (E)-2-methyl-4-methylidenepent-2-enedioate
SMILESC=C(/C=C(\C)C(=O)OCC(C)O)C(=O)OCC(C)O
InChIInChI=1S/C13H20O6/c1-8(12(16)18-6-10(3)14)5-9(2)13(17)19-7-11(4)15/h5,10-11,14-15H,1,6-7H2,2-4H3/b9-5+
InChIKeyYWOVMLYIIXUGHD-WEVVVXLNSA-N
XLogP0.34
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(2-methylpropyl) (E)-2-methyl-4-methylidenepent-2-enedioate;ethene
CID 142644366
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
2-hydroxypropyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 87196210
N,N-dimethylmethanamine;2-hydroxypropyl 2-methylprop-2-enoate;hydrochloride
CID 87121753
2-hydroxypropyl 5-hydroxy-2-methylhept-2-enoate
CID 57065563
2-hydroxypropyl 2-(hydroxymethyl)prop-2-enoate
CID 87776610
butane-1,4-diol;2-hydroxypropyl 2-methylprop-2-enoate
CID 87278867
2-hydroxypropyl 2-methylprop-2-enoate;methyl prop-2-enoate
CID 174853602
2-methylpropyl 4-amino-2-methyl-4-oxobut-2-enoate
CID 54504537
ethyl (E,5S)-5-hydroxy-2-methyl-4-methylidenehex-2-enoate
CID 124705619
1-prop-1-en-2-yloxypropan-2-ol
CID 15051326

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxypropyl) (E)-2-methyl-4-methylidenepent-2-enedioate?
The IUPAC name of bis(2-hydroxypropyl) (E)-2-methyl-4-methylidenepent-2-enedioate (CID 178067128) is bis(2-hydroxypropyl) (E)-2-methyl-4-methylidenepent-2-enedioate.
What is the SMILES notation for bis(2-hydroxypropyl) (E)-2-methyl-4-methylidenepent-2-enedioate?
The canonical SMILES for bis(2-hydroxypropyl) (E)-2-methyl-4-methylidenepent-2-enedioate is C=C(/C=C(\C)C(=O)OCC(C)O)C(=O)OCC(C)O.
What is the InChIKey of bis(2-hydroxypropyl) (E)-2-methyl-4-methylidenepent-2-enedioate?
The InChIKey is YWOVMLYIIXUGHD-WEVVVXLNSA-N. The full InChI is InChI=1S/C13H20O6/c1-8(12(16)18-6-10(3)14)5-9(2)13(17)19-7-11(4)15/h5,10-11,14-15H,1,6-7H2,2-4H3/b9-5+.
What are the key properties of bis(2-hydroxypropyl) (E)-2-methyl-4-methylidenepent-2-enedioate?
bis(2-hydroxypropyl) (E)-2-methyl-4-methylidenepent-2-enedioate has a molecular weight of 272.30 g/mol, XLogP of 0.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxypropyl) (E)-2-methyl-4-methylidenepent-2-enedioate is sourced from PubChem (CID 178067128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).