2-butan-2-yloxyprop-2-enoic acid

C7H12O3 — CID 87059295

IUPAC2-butan-2-yloxyprop-2-enoic acid
SMILESC=C(OC(C)CC)C(=O)O
InChIInChI=1S/C7H12O3/c1-4-5(2)10-6(3)7(8)9/h5H,3-4H2,1-2H3,(H,8,9)
InChIKeyLNFAQJNZOMWKDB-UHFFFAOYSA-N
MW144.17 g/mol
LogP1.40
Rot. Bonds4

About 2-butan-2-yloxyprop-2-enoic acid

2-butan-2-yloxyprop-2-enoic acid (PubChem CID 87059295) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 2-butan-2-yloxyprop-2-enoic acid.

Molecular Properties

Compound Name2-butan-2-yloxyprop-2-enoic acid
PubChem CID87059295
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name2-butan-2-yloxyprop-2-enoic acid
SMILESC=C(OC(C)CC)C(=O)O
InChIInChI=1S/C7H12O3/c1-4-5(2)10-6(3)7(8)9/h5H,3-4H2,1-2H3,(H,8,9)
InChIKeyLNFAQJNZOMWKDB-UHFFFAOYSA-N
XLogP1.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxyprop-2-enoic acid?
The IUPAC name of 2-butan-2-yloxyprop-2-enoic acid (CID 87059295) is 2-butan-2-yloxyprop-2-enoic acid.
What is the SMILES notation for 2-butan-2-yloxyprop-2-enoic acid?
The canonical SMILES for 2-butan-2-yloxyprop-2-enoic acid is C=C(OC(C)CC)C(=O)O.
What is the InChIKey of 2-butan-2-yloxyprop-2-enoic acid?
The InChIKey is LNFAQJNZOMWKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-4-5(2)10-6(3)7(8)9/h5H,3-4H2,1-2H3,(H,8,9).
What are the key properties of 2-butan-2-yloxyprop-2-enoic acid?
2-butan-2-yloxyprop-2-enoic acid has a molecular weight of 144.17 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxyprop-2-enoic acid is sourced from PubChem (CID 87059295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).