3-(3-ethyloxetan-3-yl)prop-2-enoic acid

C8H12O3 — CID 68625668

IUPAC3-(3-ethyloxetan-3-yl)prop-2-enoic acid
SMILESCCC1(C=CC(=O)O)COC1
InChIInChI=1S/C8H12O3/c1-2-8(5-11-6-8)4-3-7(9)10/h3-4H,2,5-6H2,1H3,(H,9,10)
InChIKeyQPFFYVLQFMRQQP-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.05
Rot. Bonds3

About 3-(3-ethyloxetan-3-yl)prop-2-enoic acid

3-(3-ethyloxetan-3-yl)prop-2-enoic acid (PubChem CID 68625668) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 3-(3-ethyloxetan-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-ethyloxetan-3-yl)prop-2-enoic acid
PubChem CID68625668
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name3-(3-ethyloxetan-3-yl)prop-2-enoic acid
SMILESCCC1(C=CC(=O)O)COC1
InChIInChI=1S/C8H12O3/c1-2-8(5-11-6-8)4-3-7(9)10/h3-4H,2,5-6H2,1H3,(H,9,10)
InChIKeyQPFFYVLQFMRQQP-UHFFFAOYSA-N
XLogP1.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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 3-(3-ethyloxetan-3-yl)prop-2-enoic acid?
The IUPAC name of 3-(3-ethyloxetan-3-yl)prop-2-enoic acid (CID 68625668) is 3-(3-ethyloxetan-3-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-ethyloxetan-3-yl)prop-2-enoic acid?
The canonical SMILES for 3-(3-ethyloxetan-3-yl)prop-2-enoic acid is CCC1(C=CC(=O)O)COC1.
What is the InChIKey of 3-(3-ethyloxetan-3-yl)prop-2-enoic acid?
The InChIKey is QPFFYVLQFMRQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-2-8(5-11-6-8)4-3-7(9)10/h3-4H,2,5-6H2,1H3,(H,9,10).
What are the key properties of 3-(3-ethyloxetan-3-yl)prop-2-enoic acid?
3-(3-ethyloxetan-3-yl)prop-2-enoic acid has a molecular weight of 156.18 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyloxetan-3-yl)prop-2-enoic acid is sourced from PubChem (CID 68625668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).