prop-2-enoyl prop-2-enoate;toluene

C13H14O3 — CID 159749457

IUPACprop-2-enoyl prop-2-enoate;toluene
SMILESC=CC(=O)OC(=O)C=C.Cc1ccccc1
InChIInChI=1S/C7H8.C6H6O3/c1-7-5-3-2-4-6-7;1-3-5(7)9-6(8)4-2/h2-6H,1H3;3-4H,1-2H2
InChIKeyNDLULOZXMSWFKN-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.42
Rot. Bonds2

About prop-2-enoyl prop-2-enoate;toluene

prop-2-enoyl prop-2-enoate;toluene (PubChem CID 159749457) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is prop-2-enoyl prop-2-enoate;toluene.

Molecular Properties

Compound Nameprop-2-enoyl prop-2-enoate;toluene
PubChem CID159749457
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Nameprop-2-enoyl prop-2-enoate;toluene
SMILESC=CC(=O)OC(=O)C=C.Cc1ccccc1
InChIInChI=1S/C7H8.C6H6O3/c1-7-5-3-2-4-6-7;1-3-5(7)9-6(8)4-2/h2-6H,1H3;3-4H,1-2H2
InChIKeyNDLULOZXMSWFKN-UHFFFAOYSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of prop-2-enoyl prop-2-enoate;toluene?
The IUPAC name of prop-2-enoyl prop-2-enoate;toluene (CID 159749457) is prop-2-enoyl prop-2-enoate;toluene.
What is the SMILES notation for prop-2-enoyl prop-2-enoate;toluene?
The canonical SMILES for prop-2-enoyl prop-2-enoate;toluene is C=CC(=O)OC(=O)C=C.Cc1ccccc1.
What is the InChIKey of prop-2-enoyl prop-2-enoate;toluene?
The InChIKey is NDLULOZXMSWFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C6H6O3/c1-7-5-3-2-4-6-7;1-3-5(7)9-6(8)4-2/h2-6H,1H3;3-4H,1-2H2.
What are the key properties of prop-2-enoyl prop-2-enoate;toluene?
prop-2-enoyl prop-2-enoate;toluene has a molecular weight of 218.25 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoyl prop-2-enoate;toluene is sourced from PubChem (CID 159749457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).