2-(oxan-4-yl)prop-2-enoic acid

C8H12O3 — CID 66717552

IUPAC2-(oxan-4-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1CCOCC1
InChIInChI=1S/C8H12O3/c1-6(8(9)10)7-2-4-11-5-3-7/h7H,1-5H2,(H,9,10)
InChIKeyJUCRLUYQCDXQGQ-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.05
Rot. Bonds2

About 2-(oxan-4-yl)prop-2-enoic acid

2-(oxan-4-yl)prop-2-enoic acid (PubChem CID 66717552) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 2-(oxan-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(oxan-4-yl)prop-2-enoic acid
PubChem CID66717552
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name2-(oxan-4-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1CCOCC1
InChIInChI=1S/C8H12O3/c1-6(8(9)10)7-2-4-11-5-3-7/h7H,1-5H2,(H,9,10)
InChIKeyJUCRLUYQCDXQGQ-UHFFFAOYSA-N
XLogP1.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(oxan-4-yl)prop-2-enoic acid?
The IUPAC name of 2-(oxan-4-yl)prop-2-enoic acid (CID 66717552) is 2-(oxan-4-yl)prop-2-enoic acid.
What is the SMILES notation for 2-(oxan-4-yl)prop-2-enoic acid?
The canonical SMILES for 2-(oxan-4-yl)prop-2-enoic acid is C=C(C(=O)O)C1CCOCC1.
What is the InChIKey of 2-(oxan-4-yl)prop-2-enoic acid?
The InChIKey is JUCRLUYQCDXQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-6(8(9)10)7-2-4-11-5-3-7/h7H,1-5H2,(H,9,10).
What are the key properties of 2-(oxan-4-yl)prop-2-enoic acid?
2-(oxan-4-yl)prop-2-enoic acid has a molecular weight of 156.18 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)prop-2-enoic acid is sourced from PubChem (CID 66717552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).