3-oxopropyl 2-methylprop-2-enoate

C7H10O3 — CID 23503917

IUPAC3-oxopropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC=O
InChIInChI=1S/C7H10O3/c1-6(2)7(9)10-5-3-4-8/h4H,1,3,5H2,2H3
InChIKeyKFCSRIXJBSMZBM-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.69
Rot. Bonds4

About 3-oxopropyl 2-methylprop-2-enoate

3-oxopropyl 2-methylprop-2-enoate (PubChem CID 23503917) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is 3-oxopropyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-oxopropyl 2-methylprop-2-enoate
PubChem CID23503917
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name3-oxopropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC=O
InChIInChI=1S/C7H10O3/c1-6(2)7(9)10-5-3-4-8/h4H,1,3,5H2,2H3
InChIKeyKFCSRIXJBSMZBM-UHFFFAOYSA-N
XLogP0.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxopropyl 2-methylprop-2-enoate?
The IUPAC name of 3-oxopropyl 2-methylprop-2-enoate (CID 23503917) is 3-oxopropyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-oxopropyl 2-methylprop-2-enoate?
The canonical SMILES for 3-oxopropyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCC=O.
What is the InChIKey of 3-oxopropyl 2-methylprop-2-enoate?
The InChIKey is KFCSRIXJBSMZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-6(2)7(9)10-5-3-4-8/h4H,1,3,5H2,2H3.
What are the key properties of 3-oxopropyl 2-methylprop-2-enoate?
3-oxopropyl 2-methylprop-2-enoate has a molecular weight of 142.15 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxopropyl 2-methylprop-2-enoate is sourced from PubChem (CID 23503917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).