(E)-but-2-enedioic acid;bis(2-methylprop-1-ene)

C12H20O4 — CID 22055121

IUPAC(E)-but-2-enedioic acid;bis(2-methylprop-1-ene)
SMILESC=C(C)C.C=C(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C4H4O4.2C4H8/c5-3(6)1-2-4(7)8;2*1-4(2)3/h1-2H,(H,5,6)(H,7,8);2*1H2,2-3H3/b2-1+;;
InChIKeyWIJIDXBORSGZIE-SEPHDYHBSA-N
MW228.29 g/mol
LogP2.88
Rot. Bonds2

About (E)-but-2-enedioic acid;bis(2-methylprop-1-ene)

(E)-but-2-enedioic acid;bis(2-methylprop-1-ene) (PubChem CID 22055121) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;bis(2-methylprop-1-ene).

Molecular Properties

Compound Name(E)-but-2-enedioic acid;bis(2-methylprop-1-ene)
PubChem CID22055121
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(E)-but-2-enedioic acid;bis(2-methylprop-1-ene)
SMILESC=C(C)C.C=C(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C4H4O4.2C4H8/c5-3(6)1-2-4(7)8;2*1-4(2)3/h1-2H,(H,5,6)(H,7,8);2*1H2,2-3H3/b2-1+;;
InChIKeyWIJIDXBORSGZIE-SEPHDYHBSA-N
XLogP2.88
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;2-methylbuta-1,3-diene;2-methylprop-1-ene
CID 135378820
acetic acid;2-methylprop-1-ene
CID 139328555
(E)-but-2-enedioic acid;formaldehyde
CID 88669172
acetic acid;(Z)-but-2-enedioic acid;chloroethene
CID 174808620
(Z)-4-oxopent-2-enoic acid;(E)-4-oxopent-2-enoic acid
CID 158960981
acetic acid;but-2-enedioic acid;formic acid
CID 160941999
2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-but-2-enedioic acid;2-methylprop-1-ene
CID 174712739
(Z)-but-2-enedioic acid;2-(2-hydroxyethylamino)ethanol;2-methylprop-1-ene
CID 174814897
(Z)-but-2-enedioic acid;ethene;manganese
CID 54606396
sodium;(Z)-but-2-enedioic acid;ethene
CID 54602803
(Z)-but-2-enedioic acid;hydrate
CID 86620054
(Z)-but-2-enedioic acid;manganese
CID 87121555

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;bis(2-methylprop-1-ene)?
The IUPAC name of (E)-but-2-enedioic acid;bis(2-methylprop-1-ene) (CID 22055121) is (E)-but-2-enedioic acid;bis(2-methylprop-1-ene).
What is the SMILES notation for (E)-but-2-enedioic acid;bis(2-methylprop-1-ene)?
The canonical SMILES for (E)-but-2-enedioic acid;bis(2-methylprop-1-ene) is C=C(C)C.C=C(C)C.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;bis(2-methylprop-1-ene)?
The InChIKey is WIJIDXBORSGZIE-SEPHDYHBSA-N. The full InChI is InChI=1S/C4H4O4.2C4H8/c5-3(6)1-2-4(7)8;2*1-4(2)3/h1-2H,(H,5,6)(H,7,8);2*1H2,2-3H3/b2-1+;;.
What are the key properties of (E)-but-2-enedioic acid;bis(2-methylprop-1-ene)?
(E)-but-2-enedioic acid;bis(2-methylprop-1-ene) has a molecular weight of 228.29 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;bis(2-methylprop-1-ene) is sourced from PubChem (CID 22055121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).