ethyl 2-(acetyloxymethyl)prop-2-enoate

C8H12O4 — CID 10997496

IUPACethyl 2-(acetyloxymethyl)prop-2-enoate
SMILESC=C(COC(C)=O)C(=O)OCC
InChIInChI=1S/C8H12O4/c1-4-11-8(10)6(2)5-12-7(3)9/h2,4-5H2,1,3H3
InChIKeyORRNHFXTIFQQIA-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.67
Rot. Bonds4

About ethyl 2-(acetyloxymethyl)prop-2-enoate

ethyl 2-(acetyloxymethyl)prop-2-enoate (PubChem CID 10997496) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is ethyl 2-(acetyloxymethyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(acetyloxymethyl)prop-2-enoate
PubChem CID10997496
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Nameethyl 2-(acetyloxymethyl)prop-2-enoate
SMILESC=C(COC(C)=O)C(=O)OCC
InChIInChI=1S/C8H12O4/c1-4-11-8(10)6(2)5-12-7(3)9/h2,4-5H2,1,3H3
InChIKeyORRNHFXTIFQQIA-UHFFFAOYSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 2-(acetyloxymethyl)prop-2-enoate?
The IUPAC name of ethyl 2-(acetyloxymethyl)prop-2-enoate (CID 10997496) is ethyl 2-(acetyloxymethyl)prop-2-enoate.
What is the SMILES notation for ethyl 2-(acetyloxymethyl)prop-2-enoate?
The canonical SMILES for ethyl 2-(acetyloxymethyl)prop-2-enoate is C=C(COC(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-(acetyloxymethyl)prop-2-enoate?
The InChIKey is ORRNHFXTIFQQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-4-11-8(10)6(2)5-12-7(3)9/h2,4-5H2,1,3H3.
What are the key properties of ethyl 2-(acetyloxymethyl)prop-2-enoate?
ethyl 2-(acetyloxymethyl)prop-2-enoate has a molecular weight of 172.18 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(acetyloxymethyl)prop-2-enoate is sourced from PubChem (CID 10997496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).