buta-1,3-diene;2,3-dimethylbut-2-enedioic acid

C10H14O4 — CID 173437060

IUPACbuta-1,3-diene;2,3-dimethylbut-2-enedioic acid
SMILESC=CC=C.CC(C(=O)O)=C(C)C(=O)O
InChIInChI=1S/C6H8O4.C4H6/c1-3(5(7)8)4(2)6(9)10;1-3-4-2/h1-2H3,(H,7,8)(H,9,10);3-4H,1-2H2
InChIKeyQAICVZNLSVHJNP-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.85
Rot. Bonds3

About buta-1,3-diene;2,3-dimethylbut-2-enedioic acid

buta-1,3-diene;2,3-dimethylbut-2-enedioic acid (PubChem CID 173437060) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is buta-1,3-diene;2,3-dimethylbut-2-enedioic acid.

Molecular Properties

Compound Namebuta-1,3-diene;2,3-dimethylbut-2-enedioic acid
PubChem CID173437060
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namebuta-1,3-diene;2,3-dimethylbut-2-enedioic acid
SMILESC=CC=C.CC(C(=O)O)=C(C)C(=O)O
InChIInChI=1S/C6H8O4.C4H6/c1-3(5(7)8)4(2)6(9)10;1-3-4-2/h1-2H3,(H,7,8)(H,9,10);3-4H,1-2H2
InChIKeyQAICVZNLSVHJNP-UHFFFAOYSA-N
XLogP1.85
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2,3-dimethylbut-2-enedioic acid
CID 88647549
lithium;buta-1,3-diene;hydride;2-methylprop-2-enoic acid
CID 173229660
sodium;(Z)-2,3-dimethylbut-2-enedioic acid;hydride
CID 175588554
ethene;3-ethenyl-2-methylpenta-2,4-dienoic acid
CID 87267280
3-ethenyl-2-methylpenta-2,4-dienoic acid;prop-2-enoic acid
CID 174384517
(2E)-2,3,4-trimethylhexa-2,4-dienoic acid
CID 59888264
3-ethenoxy-2-methylbut-2-enoic acid
CID 173002780
(2Z,4Z)-2-methyl-3-nitrosohepta-2,4,6-trienoic acid
CID 129103605
(Z)-4-hex-5-enoxy-2,3-dimethyl-4-oxobut-2-enoic acid
CID 175563353
acetic acid;buta-1,3-diene;prop-2-enenitrile
CID 160571246
buta-1,3-diene;propanoic acid
CID 175603482
2-methylprop-2-enoic acid;tris(prop-1-ene)
CID 160578185

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;2,3-dimethylbut-2-enedioic acid?
The IUPAC name of buta-1,3-diene;2,3-dimethylbut-2-enedioic acid (CID 173437060) is buta-1,3-diene;2,3-dimethylbut-2-enedioic acid.
What is the SMILES notation for buta-1,3-diene;2,3-dimethylbut-2-enedioic acid?
The canonical SMILES for buta-1,3-diene;2,3-dimethylbut-2-enedioic acid is C=CC=C.CC(C(=O)O)=C(C)C(=O)O.
What is the InChIKey of buta-1,3-diene;2,3-dimethylbut-2-enedioic acid?
The InChIKey is QAICVZNLSVHJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4.C4H6/c1-3(5(7)8)4(2)6(9)10;1-3-4-2/h1-2H3,(H,7,8)(H,9,10);3-4H,1-2H2.
What are the key properties of buta-1,3-diene;2,3-dimethylbut-2-enedioic acid?
buta-1,3-diene;2,3-dimethylbut-2-enedioic acid has a molecular weight of 198.22 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;2,3-dimethylbut-2-enedioic acid is sourced from PubChem (CID 173437060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).