but-2-enedioic acid;2-methylbut-2-enedioic acid

C9H10O8 — CID 173069076

IUPACbut-2-enedioic acid;2-methylbut-2-enedioic acid
SMILESCC(=CC(=O)O)C(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/C5H6O4.C4H4O4/c1-3(5(8)9)2-4(6)7;5-3(6)1-2-4(7)8/h2H,1H3,(H,6,7)(H,8,9);1-2H,(H,5,6)(H,7,8)
InChIKeyCKINGOMDTFJSNU-UHFFFAOYSA-N
MW246.17 g/mol
LogP-0.19
Rot. Bonds4

About but-2-enedioic acid;2-methylbut-2-enedioic acid

but-2-enedioic acid;2-methylbut-2-enedioic acid (PubChem CID 173069076) has the molecular formula C9H10O8 and a molecular weight of 246.17 g/mol. Its IUPAC name is but-2-enedioic acid;2-methylbut-2-enedioic acid.

Molecular Properties

Compound Namebut-2-enedioic acid;2-methylbut-2-enedioic acid
PubChem CID173069076
Molecular FormulaC9H10O8
Molecular Weight246.17 g/mol
Exact Mass246.04
IUPAC Namebut-2-enedioic acid;2-methylbut-2-enedioic acid
SMILESCC(=CC(=O)O)C(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/C5H6O4.C4H4O4/c1-3(5(8)9)2-4(6)7;5-3(6)1-2-4(7)8/h2H,1H3,(H,6,7)(H,8,9);1-2H,(H,5,6)(H,7,8)
InChIKeyCKINGOMDTFJSNU-UHFFFAOYSA-N
XLogP-0.19
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis((E)-2-methylbut-2-enedioic acid);zirconium
CID 146019810
strontium;hydride;(E)-2-methylbut-2-enedioic acid
CID 173151439
(Z)-2-methylbut-2-enedioic acid;pentanedioic acid
CID 175143944
(Z)-2-methylbut-2-enedioic acid;3-phenylprop-2-enoic acid
CID 66896559
di(propan-2-yl)tin;(Z)-2-methylbut-2-enedioic acid
CID 159532184
(Z)-but-2-enedioic acid;(Z)-4-hydrazinyl-3-methyl-4-oxobut-2-enoic acid
CID 158985385
(Z)-but-2-enedioic acid;oxalic acid
CID 87375640
(E)-but-2-enedioic acid;oxalic acid
CID 159788115
1-chlorobuta-1,3-diene;(Z)-2-methylbut-2-enedioic acid
CID 174909115
2-methylbut-2-enedioic acid;phthalic acid
CID 67855060
2-methylbut-2-enoic acid;3-methylbut-2-enoic acid
CID 158806773
(E)-but-2-enedioic acid;bis(2-methylprop-1-ene)
CID 22055121

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-methylbut-2-enedioic acid?
The IUPAC name of but-2-enedioic acid;2-methylbut-2-enedioic acid (CID 173069076) is but-2-enedioic acid;2-methylbut-2-enedioic acid.
What is the SMILES notation for but-2-enedioic acid;2-methylbut-2-enedioic acid?
The canonical SMILES for but-2-enedioic acid;2-methylbut-2-enedioic acid is CC(=CC(=O)O)C(=O)O.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2-methylbut-2-enedioic acid?
The InChIKey is CKINGOMDTFJSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O4.C4H4O4/c1-3(5(8)9)2-4(6)7;5-3(6)1-2-4(7)8/h2H,1H3,(H,6,7)(H,8,9);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-methylbut-2-enedioic acid?
but-2-enedioic acid;2-methylbut-2-enedioic acid has a molecular weight of 246.17 g/mol, XLogP of -0.19, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-methylbut-2-enedioic acid is sourced from PubChem (CID 173069076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).