carbonic acid;2,3-dimethylbut-2-enoic acid

C7H12O5 — CID 175072330

IUPACcarbonic acid;2,3-dimethylbut-2-enoic acid
SMILESCC(C)=C(C)C(=O)O.O=C(O)O
InChIInChI=1S/C6H10O2.CH2O3/c1-4(2)5(3)6(7)8;2-1(3)4/h1-3H3,(H,7,8);(H2,2,3,4)
InChIKeyQMGPZIRPHJJILL-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.65
Rot. Bonds1

About carbonic acid;2,3-dimethylbut-2-enoic acid

carbonic acid;2,3-dimethylbut-2-enoic acid (PubChem CID 175072330) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is carbonic acid;2,3-dimethylbut-2-enoic acid.

Molecular Properties

Compound Namecarbonic acid;2,3-dimethylbut-2-enoic acid
PubChem CID175072330
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Namecarbonic acid;2,3-dimethylbut-2-enoic acid
SMILESCC(C)=C(C)C(=O)O.O=C(O)O
InChIInChI=1S/C6H10O2.CH2O3/c1-4(2)5(3)6(7)8;2-1(3)4/h1-3H3,(H,7,8);(H2,2,3,4)
InChIKeyQMGPZIRPHJJILL-UHFFFAOYSA-N
XLogP1.65
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethylbut-2-enoic acid;propan-2-ol;zirconium
CID 87234043
(Z)-2,3-dimethylbut-2-enedioic acid
CID 88647549
sodium;(Z)-2,3-dimethylbut-2-enedioic acid;hydride
CID 175588554
acetic acid;carbonic acid
CID 157418112
(2E)-2-ethylidene-3,4-dimethylpent-3-enoic acid
CID 154666909
(Z)-3-hydroxy-2-methyl-4-oxopent-2-enoic acid
CID 54708928
3-amino-2-methylbut-2-enoic acid
CID 6713463
3-iodo-2-methylbut-2-enoic acid
CID 174595500
acetic acid;carbonic acid;ethane
CID 87357637
butane-2,3-dione;carbonic acid
CID 174891727
manganese(2+);2-oxopropanoic acid
CID 162367990
(E)-2-fluoro-3-methylbut-2-enedioic acid
CID 90022870

Frequently Asked Questions

What is the IUPAC name of carbonic acid;2,3-dimethylbut-2-enoic acid?
The IUPAC name of carbonic acid;2,3-dimethylbut-2-enoic acid (CID 175072330) is carbonic acid;2,3-dimethylbut-2-enoic acid.
What is the SMILES notation for carbonic acid;2,3-dimethylbut-2-enoic acid?
The canonical SMILES for carbonic acid;2,3-dimethylbut-2-enoic acid is CC(C)=C(C)C(=O)O.O=C(O)O.
What is the InChIKey of carbonic acid;2,3-dimethylbut-2-enoic acid?
The InChIKey is QMGPZIRPHJJILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.CH2O3/c1-4(2)5(3)6(7)8;2-1(3)4/h1-3H3,(H,7,8);(H2,2,3,4).
What are the key properties of carbonic acid;2,3-dimethylbut-2-enoic acid?
carbonic acid;2,3-dimethylbut-2-enoic acid has a molecular weight of 176.17 g/mol, XLogP of 1.65, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;2,3-dimethylbut-2-enoic acid is sourced from PubChem (CID 175072330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).