2-tert-butyl-2-methylbut-3-enoic acid

C9H16O2 — CID 14793168

IUPAC2-tert-butyl-2-methylbut-3-enoic acid
SMILESC=CC(C)(C(=O)O)C(C)(C)C
InChIInChI=1S/C9H16O2/c1-6-9(5,7(10)11)8(2,3)4/h6H,1H2,2-5H3,(H,10,11)
InChIKeyMXQQXLMMXUUTII-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.31
Rot. Bonds2

About 2-tert-butyl-2-methylbut-3-enoic acid

2-tert-butyl-2-methylbut-3-enoic acid (PubChem CID 14793168) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 2-tert-butyl-2-methylbut-3-enoic acid.

Molecular Properties

Compound Name2-tert-butyl-2-methylbut-3-enoic acid
PubChem CID14793168
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name2-tert-butyl-2-methylbut-3-enoic acid
SMILESC=CC(C)(C(=O)O)C(C)(C)C
InChIInChI=1S/C9H16O2/c1-6-9(5,7(10)11)8(2,3)4/h6H,1H2,2-5H3,(H,10,11)
InChIKeyMXQQXLMMXUUTII-UHFFFAOYSA-N
XLogP2.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-Dimethyl-4-pentenoic acid
CID 140065
3,3-Dimethylpent-4-enoic acid
CID 10630499
2,2-Diethylpent-4-enoic acid
CID 71374933
2-Tert-butylpent-4-enoic acid
CID 13010745
2-Ethyl-2-methylbut-3-enoic acid
CID 14793166
2-Ethyl-2-methylpent-4-enoic acid
CID 53446030
2-Methyl-2-i-propyl-3-butenoic acid
CID 317454
2,2,3,3-Tetramethylpent-4-enoic acid
CID 44514815
2-Isopropylbut-3-enoic acid
CID 12678751
(E)-7,7-dimethyloct-4-enoic acid
CID 12813420
7,7-Dimethyloct-4-enoic acid
CID 53949350
(Z)-7,7-dimethyloct-4-enoic acid
CID 88508151

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-methylbut-3-enoic acid?
The IUPAC name of 2-tert-butyl-2-methylbut-3-enoic acid (CID 14793168) is 2-tert-butyl-2-methylbut-3-enoic acid.
What is the SMILES notation for 2-tert-butyl-2-methylbut-3-enoic acid?
The canonical SMILES for 2-tert-butyl-2-methylbut-3-enoic acid is C=CC(C)(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-2-methylbut-3-enoic acid?
The InChIKey is MXQQXLMMXUUTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-6-9(5,7(10)11)8(2,3)4/h6H,1H2,2-5H3,(H,10,11).
What are the key properties of 2-tert-butyl-2-methylbut-3-enoic acid?
2-tert-butyl-2-methylbut-3-enoic acid has a molecular weight of 156.22 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-methylbut-3-enoic acid is sourced from PubChem (CID 14793168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).