(Z)-2,3-dimethylbut-2-enedioic acid

C12H16O8 — CID 88647549

IUPAC(Z)-2,3-dimethylbut-2-enedioic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)O.C/C(C(=O)O)=C(\C)C(=O)O
InChIInChI=1S/2C6H8O4/c2*1-3(5(7)8)4(2)6(9)10/h2*1-2H3,(H,7,8)(H,9,10)/b2*4-3-
InChIKeyRXPYYVPGCAYXBL-CHNJZELVSA-N
MW288.25 g/mol
LogP0.98
Rot. Bonds4

About (Z)-2,3-dimethylbut-2-enedioic acid

(Z)-2,3-dimethylbut-2-enedioic acid (PubChem CID 88647549) has the molecular formula C12H16O8 and a molecular weight of 288.25 g/mol. Its IUPAC name is (Z)-2,3-dimethylbut-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2,3-dimethylbut-2-enedioic acid
PubChem CID88647549
Molecular FormulaC12H16O8
Molecular Weight288.25 g/mol
Exact Mass288.08
IUPAC Name(Z)-2,3-dimethylbut-2-enedioic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)O.C/C(C(=O)O)=C(\C)C(=O)O
InChIInChI=1S/2C6H8O4/c2*1-3(5(7)8)4(2)6(9)10/h2*1-2H3,(H,7,8)(H,9,10)/b2*4-3-
InChIKeyRXPYYVPGCAYXBL-CHNJZELVSA-N
XLogP0.98
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 50.98
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

sodium;(Z)-2,3-dimethylbut-2-enedioic acid;hydride
CID 175588554
buta-1,3-diene;2,3-dimethylbut-2-enedioic acid
CID 173437060
(2E)-2,3,4-trimethylhexa-2,4-dienoic acid
CID 59888264
carbonic acid;2,3-dimethylbut-2-enoic acid
CID 175072330
3-iodo-2-methylbut-2-enoic acid
CID 174595500
(Z)-3-hydroxy-2-methyl-4-oxopent-2-enoic acid
CID 54708928
3-amino-2-methylbut-2-enoic acid
CID 6713463
CID 159556955
CID 159556955
manganese(2+);2-oxopropanoic acid
CID 162367990
(E)-2-fluoro-3-methylbut-2-enedioic acid
CID 90022870
acetic acid
CID 158444727
(Z)-3-hydroxy-2-methylpent-2-enoic acid
CID 54723560

Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-dimethylbut-2-enedioic acid?
The IUPAC name of (Z)-2,3-dimethylbut-2-enedioic acid (CID 88647549) is (Z)-2,3-dimethylbut-2-enedioic acid.
What is the SMILES notation for (Z)-2,3-dimethylbut-2-enedioic acid?
The canonical SMILES for (Z)-2,3-dimethylbut-2-enedioic acid is C/C(C(=O)O)=C(\C)C(=O)O.C/C(C(=O)O)=C(\C)C(=O)O.
What is the InChIKey of (Z)-2,3-dimethylbut-2-enedioic acid?
The InChIKey is RXPYYVPGCAYXBL-CHNJZELVSA-N. The full InChI is InChI=1S/2C6H8O4/c2*1-3(5(7)8)4(2)6(9)10/h2*1-2H3,(H,7,8)(H,9,10)/b2*4-3-.
What are the key properties of (Z)-2,3-dimethylbut-2-enedioic acid?
(Z)-2,3-dimethylbut-2-enedioic acid has a molecular weight of 288.25 g/mol, XLogP of 0.98, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-dimethylbut-2-enedioic acid is sourced from PubChem (CID 88647549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).