ethyl acetate;prop-2-enoic acid

C7H12O4 — CID 87362107

IUPACethyl acetate;prop-2-enoic acid
SMILESC=CC(=O)O.CCOC(C)=O
InChIInChI=1S/C4H8O2.C3H4O2/c1-3-6-4(2)5;1-2-3(4)5/h3H2,1-2H3;2H,1H2,(H,4,5)
InChIKeyOGBBGGRANWCZGA-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.83
Rot. Bonds2

About ethyl acetate;prop-2-enoic acid

ethyl acetate;prop-2-enoic acid (PubChem CID 87362107) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is ethyl acetate;prop-2-enoic acid.

Molecular Properties

Compound Nameethyl acetate;prop-2-enoic acid
PubChem CID87362107
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Nameethyl acetate;prop-2-enoic acid
SMILESC=CC(=O)O.CCOC(C)=O
InChIInChI=1S/C4H8O2.C3H4O2/c1-3-6-4(2)5;1-2-3(4)5/h3H2,1-2H3;2H,1H2,(H,4,5)
InChIKeyOGBBGGRANWCZGA-UHFFFAOYSA-N
XLogP0.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

chloroethene;ethyl acetate
CID 19771492
ethyl acetate;2-hydroxyethyl prop-2-enoate
CID 161101194
azane;carbonic acid;ethyl acetate
CID 175094152
acetic acid;azane;ethyl acetate
CID 25050725
acetic acid;ethyl acetate;hydroiodide
CID 174390773
azane;ethyl carbamate;prop-2-enoic acid
CID 172762605
CID 157409555
CID 157409555
ethyl acetate;hydroiodide
CID 159926796
ethyl acetate;octacontahydrate
CID 173077486
ethyl acetate;pentacontahydrate
CID 173010597
ethyl acetate;λ2-plumbane
CID 173068495
ethyl acetate;trihydrochloride
CID 141039771

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;prop-2-enoic acid?
The IUPAC name of ethyl acetate;prop-2-enoic acid (CID 87362107) is ethyl acetate;prop-2-enoic acid.
What is the SMILES notation for ethyl acetate;prop-2-enoic acid?
The canonical SMILES for ethyl acetate;prop-2-enoic acid is C=CC(=O)O.CCOC(C)=O.
What is the InChIKey of ethyl acetate;prop-2-enoic acid?
The InChIKey is OGBBGGRANWCZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.C3H4O2/c1-3-6-4(2)5;1-2-3(4)5/h3H2,1-2H3;2H,1H2,(H,4,5).
What are the key properties of ethyl acetate;prop-2-enoic acid?
ethyl acetate;prop-2-enoic acid has a molecular weight of 160.17 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;prop-2-enoic acid is sourced from PubChem (CID 87362107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).