ethyl acetate;(Z)-3-phenylprop-2-enoic acid

C13H16O4 — CID 174849368

IUPACethyl acetate;(Z)-3-phenylprop-2-enoic acid
SMILESCCOC(C)=O.O=C(O)/C=C\c1ccccc1
InChIInChI=1S/C9H8O2.C4H8O2/c10-9(11)7-6-8-4-2-1-3-5-8;1-3-6-4(2)5/h1-7H,(H,10,11);3H2,1-2H3/b7-6-;
InChIKeyDUKPUFQLMHOEOC-NAFXZHHSSA-N
MW236.27 g/mol
LogP2.35
Rot. Bonds3

About ethyl acetate;(Z)-3-phenylprop-2-enoic acid

ethyl acetate;(Z)-3-phenylprop-2-enoic acid (PubChem CID 174849368) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl acetate;(Z)-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Nameethyl acetate;(Z)-3-phenylprop-2-enoic acid
PubChem CID174849368
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nameethyl acetate;(Z)-3-phenylprop-2-enoic acid
SMILESCCOC(C)=O.O=C(O)/C=C\c1ccccc1
InChIInChI=1S/C9H8O2.C4H8O2/c10-9(11)7-6-8-4-2-1-3-5-8;1-3-6-4(2)5/h1-7H,(H,10,11);3H2,1-2H3/b7-6-;
InChIKeyDUKPUFQLMHOEOC-NAFXZHHSSA-N
XLogP2.35
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.35
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

ethyl acetate;stilbene
CID 159556390
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
ethyl carbamate;(E)-3-phenylprop-2-enoic acid
CID 70467325
ethanol;3-phenylprop-2-enoic acid
CID 158830805
acetic acid;ethyl acetate;methanol;toluene
CID 19857576
2-acetyloxyethyl 3-phenylprop-2-enoate
CID 137478335
ethane;methanamine;(E)-3-phenylprop-2-enoic acid
CID 142207731
ethyl acetate;toluene
CID 66707740
ethyl acetate;toluene
CID 70093554
(Z)-3-phenylprop-2-enoic acid
CID 5372954
ethane-1,2-diamine;(E)-3-phenylprop-2-enoic acid
CID 141192681
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;(Z)-3-phenylprop-2-enoic acid?
The IUPAC name of ethyl acetate;(Z)-3-phenylprop-2-enoic acid (CID 174849368) is ethyl acetate;(Z)-3-phenylprop-2-enoic acid.
What is the SMILES notation for ethyl acetate;(Z)-3-phenylprop-2-enoic acid?
The canonical SMILES for ethyl acetate;(Z)-3-phenylprop-2-enoic acid is CCOC(C)=O.O=C(O)/C=C\c1ccccc1.
What is the InChIKey of ethyl acetate;(Z)-3-phenylprop-2-enoic acid?
The InChIKey is DUKPUFQLMHOEOC-NAFXZHHSSA-N. The full InChI is InChI=1S/C9H8O2.C4H8O2/c10-9(11)7-6-8-4-2-1-3-5-8;1-3-6-4(2)5/h1-7H,(H,10,11);3H2,1-2H3/b7-6-;.
What are the key properties of ethyl acetate;(Z)-3-phenylprop-2-enoic acid?
ethyl acetate;(Z)-3-phenylprop-2-enoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;(Z)-3-phenylprop-2-enoic acid is sourced from PubChem (CID 174849368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).