prop-2-enoic acid;1,1,1-triethoxypropane

C12H24O5 — CID 174826427

IUPACprop-2-enoic acid;1,1,1-triethoxypropane
SMILESC=CC(=O)O.CCOC(CC)(OCC)OCC
InChIInChI=1S/C9H20O3.C3H4O2/c1-5-9(10-6-2,11-7-3)12-8-4;1-2-3(4)5/h5-8H2,1-4H3;2H,1H2,(H,4,5)
InChIKeyUPGPLUPSBHPMGM-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.42
Rot. Bonds8

About prop-2-enoic acid;1,1,1-triethoxypropane

prop-2-enoic acid;1,1,1-triethoxypropane (PubChem CID 174826427) has the molecular formula C12H24O5 and a molecular weight of 248.32 g/mol. Its IUPAC name is prop-2-enoic acid;1,1,1-triethoxypropane.

Molecular Properties

Compound Nameprop-2-enoic acid;1,1,1-triethoxypropane
PubChem CID174826427
Molecular FormulaC12H24O5
Molecular Weight248.32 g/mol
Exact Mass248.16
IUPAC Nameprop-2-enoic acid;1,1,1-triethoxypropane
SMILESC=CC(=O)O.CCOC(CC)(OCC)OCC
InChIInChI=1S/C9H20O3.C3H4O2/c1-5-9(10-6-2,11-7-3)12-8-4;1-2-3(4)5/h5-8H2,1-4H3;2H,1H2,(H,4,5)
InChIKeyUPGPLUPSBHPMGM-UHFFFAOYSA-N
XLogP2.42
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enoic acid;1,1,1-triethoxypropane?
The IUPAC name of prop-2-enoic acid;1,1,1-triethoxypropane (CID 174826427) is prop-2-enoic acid;1,1,1-triethoxypropane.
What is the SMILES notation for prop-2-enoic acid;1,1,1-triethoxypropane?
The canonical SMILES for prop-2-enoic acid;1,1,1-triethoxypropane is C=CC(=O)O.CCOC(CC)(OCC)OCC.
What is the InChIKey of prop-2-enoic acid;1,1,1-triethoxypropane?
The InChIKey is UPGPLUPSBHPMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3.C3H4O2/c1-5-9(10-6-2,11-7-3)12-8-4;1-2-3(4)5/h5-8H2,1-4H3;2H,1H2,(H,4,5).
What are the key properties of prop-2-enoic acid;1,1,1-triethoxypropane?
prop-2-enoic acid;1,1,1-triethoxypropane has a molecular weight of 248.32 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoic acid;1,1,1-triethoxypropane is sourced from PubChem (CID 174826427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).