2-tert-butylbut-2-enoic acid

C8H14O2 — CID 54472198

IUPAC2-tert-butylbut-2-enoic acid
SMILESCC=C(C(=O)O)C(C)(C)C
InChIInChI=1S/C8H14O2/c1-5-6(7(9)10)8(2,3)4/h5H,1-4H3,(H,9,10)
InChIKeyXJCXGPVIFSURPA-UHFFFAOYSA-N
MW142.20 g/mol
LogP2.06
Rot. Bonds1

About 2-tert-butylbut-2-enoic acid

2-tert-butylbut-2-enoic acid (PubChem CID 54472198) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 2-tert-butylbut-2-enoic acid.

Molecular Properties

Compound Name2-tert-butylbut-2-enoic acid
PubChem CID54472198
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name2-tert-butylbut-2-enoic acid
SMILESCC=C(C(=O)O)C(C)(C)C
InChIInChI=1S/C8H14O2/c1-5-6(7(9)10)8(2,3)4/h5H,1-4H3,(H,9,10)
InChIKeyXJCXGPVIFSURPA-UHFFFAOYSA-N
XLogP2.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylbut-2-enoic acid?
The IUPAC name of 2-tert-butylbut-2-enoic acid (CID 54472198) is 2-tert-butylbut-2-enoic acid.
What is the SMILES notation for 2-tert-butylbut-2-enoic acid?
The canonical SMILES for 2-tert-butylbut-2-enoic acid is CC=C(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-tert-butylbut-2-enoic acid?
The InChIKey is XJCXGPVIFSURPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-5-6(7(9)10)8(2,3)4/h5H,1-4H3,(H,9,10).
What are the key properties of 2-tert-butylbut-2-enoic acid?
2-tert-butylbut-2-enoic acid has a molecular weight of 142.20 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylbut-2-enoic acid is sourced from PubChem (CID 54472198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).