dibutan-2-yl (E)-but-2-enedioate;dipropan-2-yl (E)-but-2-enedioate;2-hydroxyethyl 2-methylprop-2-enoate

C28H46O11 — CID 131747480

IUPACdibutan-2-yl (E)-but-2-enedioate;dipropan-2-yl (E)-but-2-enedioate;2-hydroxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCO.CC(C)OC(=O)/C=C/C(=O)OC(C)C.CCC(C)OC(=O)/C=C/C(=O)OC(C)CC
InChIInChI=1S/C12H20O4.C10H16O4.C6H10O3/c1-5-9(3)15-11(13)7-8-12(14)16-10(4)6-2;1-7(2)13-9(11)5-6-10(12)14-8(3)4;1-5(2)6(8)9-4-3-7/h7-10H,5-6H2,1-4H3;5-8H,1-4H3;7H,1,3-4H2,2H3/b8-7+;6-5+;
InChIKeyALLUTGDGTXPMHI-LUTKJZFRSA-N
MW558.67 g/mol
LogP3.77
Rot. Bonds13

About dibutan-2-yl (E)-but-2-enedioate;dipropan-2-yl (E)-but-2-enedioate;2-hydroxyethyl 2-methylprop-2-enoate

dibutan-2-yl (E)-but-2-enedioate;dipropan-2-yl (E)-but-2-enedioate;2-hydroxyethyl 2-methylprop-2-enoate (PubChem CID 131747480) has the molecular formula C28H46O11 and a molecular weight of 558.67 g/mol. Its IUPAC name is dibutan-2-yl (E)-but-2-enedioate;dipropan-2-yl (E)-but-2-enedioate;2-hydroxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namedibutan-2-yl (E)-but-2-enedioate;dipropan-2-yl (E)-but-2-enedioate;2-hydroxyethyl 2-methylprop-2-enoate
PubChem CID131747480
Molecular FormulaC28H46O11
Molecular Weight558.67 g/mol
Exact Mass558.30
IUPAC Namedibutan-2-yl (E)-but-2-enedioate;dipropan-2-yl (E)-but-2-enedioate;2-hydroxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCO.CC(C)OC(=O)/C=C/C(=O)OC(C)C.CCC(C)OC(=O)/C=C/C(=O)OC(C)CC
InChIInChI=1S/C12H20O4.C10H16O4.C6H10O3/c1-5-9(3)15-11(13)7-8-12(14)16-10(4)6-2;1-7(2)13-9(11)5-6-10(12)14-8(3)4;1-5(2)6(8)9-4-3-7/h7-10H,5-6H2,1-4H3;5-8H,1-4H3;7H,1,3-4H2,2H3/b8-7+;6-5+;
InChIKeyALLUTGDGTXPMHI-LUTKJZFRSA-N
XLogP3.77
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.67
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl 2-methylprop-2-enoate;propane-1,1-diol
CID 174925229
2-hydroxyethyl 2-methylprop-2-enoate;octakis(prop-1-ene)
CID 173395322
2-hydroxyethyl 2-methylprop-2-enoate;phosphorous acid
CID 162067648
2-hydroxyethyl 2-methylprop-2-enoate;prop-2-enyl acetate
CID 175328029
1-O-(2-hydroxyethyl) 4-O-(2-methylprop-2-enoyl) (Z)-but-2-enedioate
CID 155095280
butan-2-yl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 88689251
1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 2-O-propan-2-yl oxalate
CID 166723292
2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropan-2-ol
CID 161086625
2-hydroxyethyl 2-methylprop-2-enoate;nonakis(methyl 2-methylprop-2-enoate)
CID 173405157
2-hydroxyethyl 2-methylprop-2-enoate;2-hydroxyethyl prop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate;2-hydroxypropyl prop-2-enoate
CID 159540810
2-buta-1,3-dien-2-yloxyethanol;2-hydroxyethyl 2-methylprop-2-enoate
CID 163613282
ethylphosphonic acid;2-hydroxyethyl 2-methylprop-2-enoate
CID 174621841

Frequently Asked Questions

What is the IUPAC name of dibutan-2-yl (E)-but-2-enedioate;dipropan-2-yl (E)-but-2-enedioate;2-hydroxyethyl 2-methylprop-2-enoate?
The IUPAC name of dibutan-2-yl (E)-but-2-enedioate;dipropan-2-yl (E)-but-2-enedioate;2-hydroxyethyl 2-methylprop-2-enoate (CID 131747480) is dibutan-2-yl (E)-but-2-enedioate;dipropan-2-yl (E)-but-2-enedioate;2-hydroxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for dibutan-2-yl (E)-but-2-enedioate;dipropan-2-yl (E)-but-2-enedioate;2-hydroxyethyl 2-methylprop-2-enoate?
The canonical SMILES for dibutan-2-yl (E)-but-2-enedioate;dipropan-2-yl (E)-but-2-enedioate;2-hydroxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCO.CC(C)OC(=O)/C=C/C(=O)OC(C)C.CCC(C)OC(=O)/C=C/C(=O)OC(C)CC.
What is the InChIKey of dibutan-2-yl (E)-but-2-enedioate;dipropan-2-yl (E)-but-2-enedioate;2-hydroxyethyl 2-methylprop-2-enoate?
The InChIKey is ALLUTGDGTXPMHI-LUTKJZFRSA-N. The full InChI is InChI=1S/C12H20O4.C10H16O4.C6H10O3/c1-5-9(3)15-11(13)7-8-12(14)16-10(4)6-2;1-7(2)13-9(11)5-6-10(12)14-8(3)4;1-5(2)6(8)9-4-3-7/h7-10H,5-6H2,1-4H3;5-8H,1-4H3;7H,1,3-4H2,2H3/b8-7+;6-5+;.
What are the key properties of dibutan-2-yl (E)-but-2-enedioate;dipropan-2-yl (E)-but-2-enedioate;2-hydroxyethyl 2-methylprop-2-enoate?
dibutan-2-yl (E)-but-2-enedioate;dipropan-2-yl (E)-but-2-enedioate;2-hydroxyethyl 2-methylprop-2-enoate has a molecular weight of 558.67 g/mol, XLogP of 3.77, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dibutan-2-yl (E)-but-2-enedioate;dipropan-2-yl (E)-but-2-enedioate;2-hydroxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 131747480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).