2,2-dimethylpropanoic acid;prop-2-enoic acid

C8H14O4 — CID 88656753

IUPAC2,2-dimethylpropanoic acid;prop-2-enoic acid
SMILESC=CC(=O)O.CC(C)(C)C(=O)O
InChIInChI=1S/C5H10O2.C3H4O2/c1-5(2,3)4(6)7;1-2-3(4)5/h1-3H3,(H,6,7);2H,1H2,(H,4,5)
InChIKeyPCQSEWGULMKKCZ-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.37
Rot. Bonds1

About 2,2-dimethylpropanoic acid;prop-2-enoic acid

2,2-dimethylpropanoic acid;prop-2-enoic acid (PubChem CID 88656753) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 2,2-dimethylpropanoic acid;prop-2-enoic acid.

Molecular Properties

Compound Name2,2-dimethylpropanoic acid;prop-2-enoic acid
PubChem CID88656753
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name2,2-dimethylpropanoic acid;prop-2-enoic acid
SMILESC=CC(=O)O.CC(C)(C)C(=O)O
InChIInChI=1S/C5H10O2.C3H4O2/c1-5(2,3)4(6)7;1-2-3(4)5/h1-3H3,(H,6,7);2H,1H2,(H,4,5)
InChIKeyPCQSEWGULMKKCZ-UHFFFAOYSA-N
XLogP1.37
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane-1,1,1-triol;tris(prop-2-enoic acid)
CID 159443056
tert-butyl-λ2-stannane;tris(prop-2-enoic acid)
CID 173132453
chloromethane;chromium;prop-2-enoic acid
CID 174311629
methanol;prop-2-enoic acid
CID 159043362
2,2-dimethylpropanoic acid
CID 87781698
2-hydroperoxy-2-methylpropane;prop-2-enoic acid
CID 158563698
2,2-dimethylpropan-1-ol;bis(prop-2-enoic acid)
CID 175907973
2,2-dimethylbutane;tris(prop-2-enoic acid)
CID 86744534
methanethiol;prop-2-enoic acid
CID 158379466
bis(prop-1-ene);prop-2-enoic acid
CID 118194844
lutetium;tris(prop-2-enoic acid)
CID 168865611
prop-2-enoic acid;hydrochloride
CID 22354205

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoic acid;prop-2-enoic acid?
The IUPAC name of 2,2-dimethylpropanoic acid;prop-2-enoic acid (CID 88656753) is 2,2-dimethylpropanoic acid;prop-2-enoic acid.
What is the SMILES notation for 2,2-dimethylpropanoic acid;prop-2-enoic acid?
The canonical SMILES for 2,2-dimethylpropanoic acid;prop-2-enoic acid is C=CC(=O)O.CC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethylpropanoic acid;prop-2-enoic acid?
The InChIKey is PCQSEWGULMKKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2.C3H4O2/c1-5(2,3)4(6)7;1-2-3(4)5/h1-3H3,(H,6,7);2H,1H2,(H,4,5).
What are the key properties of 2,2-dimethylpropanoic acid;prop-2-enoic acid?
2,2-dimethylpropanoic acid;prop-2-enoic acid has a molecular weight of 174.20 g/mol, XLogP of 1.37, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoic acid;prop-2-enoic acid is sourced from PubChem (CID 88656753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).