(E)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;propane-1,2-diol

C12H20O8 — CID 6450049

IUPAC(E)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;propane-1,2-diol
SMILESC=C(C)C(=O)OC.CC(O)CO.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C5H8O2.C4H4O4.C3H8O2/c1-4(2)5(6)7-3;5-3(6)1-2-4(7)8;1-3(5)2-4/h1H2,2-3H3;1-2H,(H,5,6)(H,7,8);3-5H,2H2,1H3/b;2-1+;
InChIKeySSWNFQJXXJRIRY-JITBQSAISA-N
MW292.28 g/mol
LogP-0.19
Rot. Bonds4

About (E)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;propane-1,2-diol

(E)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;propane-1,2-diol (PubChem CID 6450049) has the molecular formula C12H20O8 and a molecular weight of 292.28 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;propane-1,2-diol.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;propane-1,2-diol
PubChem CID6450049
Molecular FormulaC12H20O8
Molecular Weight292.28 g/mol
Exact Mass292.12
IUPAC Name(E)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;propane-1,2-diol
SMILESC=C(C)C(=O)OC.CC(O)CO.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C5H8O2.C4H4O4.C3H8O2/c1-4(2)5(6)7-3;5-3(6)1-2-4(7)8;1-3(5)2-4/h1H2,2-3H3;1-2H,(H,5,6)(H,7,8);3-5H,2H2,1H3/b;2-1+;
InChIKeySSWNFQJXXJRIRY-JITBQSAISA-N
XLogP-0.19
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

but-2-enedioic acid;methyl 2-methylprop-2-enoate;propane-1,2-diol
CID 3082804
but-2-enedioic acid;propane-1,2-diol
CID 71366935
methyl 2-methylprop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid
CID 87544432
2-methylprop-2-eneperoxoic acid;propane-1,2-diol
CID 87451287
bis(2-methylprop-2-enoic acid);tetrakis(propane-1,2-diol)
CID 173141679
2-methylprop-2-enoic acid;hexakis(propane-1,2-diol)
CID 172778352
acetic acid;methanol;methoxymethane;propane-1,2-diol
CID 174829154
acetic acid;acetylene;methyl 2-methylprop-2-enoate
CID 88821199
methyl 2-methylprop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid;prop-2-enal
CID 88829049
(Z)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;styrene
CID 70445514
hydroxylamine;methyl 2-methylprop-2-enoate
CID 174509239
bis(4-amino-4-oxobut-2-enoic acid);propane-1,2-diol
CID 173054168

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;propane-1,2-diol?
The IUPAC name of (E)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;propane-1,2-diol (CID 6450049) is (E)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;propane-1,2-diol.
What is the SMILES notation for (E)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;propane-1,2-diol?
The canonical SMILES for (E)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;propane-1,2-diol is C=C(C)C(=O)OC.CC(O)CO.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;propane-1,2-diol?
The InChIKey is SSWNFQJXXJRIRY-JITBQSAISA-N. The full InChI is InChI=1S/C5H8O2.C4H4O4.C3H8O2/c1-4(2)5(6)7-3;5-3(6)1-2-4(7)8;1-3(5)2-4/h1H2,2-3H3;1-2H,(H,5,6)(H,7,8);3-5H,2H2,1H3/b;2-1+;.
What are the key properties of (E)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;propane-1,2-diol?
(E)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;propane-1,2-diol has a molecular weight of 292.28 g/mol, XLogP of -0.19, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;propane-1,2-diol is sourced from PubChem (CID 6450049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).