ethyl (2E)-2-[acetyloxy(cyclohepta-1,3,5-trien-1-yl)methylidene]-3-oxobutanoate

C16H18O5 — CID 10989901

IUPACethyl (2E)-2-[acetyloxy(cyclohepta-1,3,5-trien-1-yl)methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(C(C)=O)=C(/OC(C)=O)C1=CC=CC=CC1
InChIInChI=1S/C16H18O5/c1-4-20-16(19)14(11(2)17)15(21-12(3)18)13-9-7-5-6-8-10-13/h5-9H,4,10H2,1-3H3/b15-14+
InChIKeyJENYRXZCKRNYOF-CCEZHUSRSA-N
MW290.32 g/mol
LogP2.40
Rot. Bonds5

About ethyl (2E)-2-[acetyloxy(cyclohepta-1,3,5-trien-1-yl)methylidene]-3-oxobutanoate

ethyl (2E)-2-[acetyloxy(cyclohepta-1,3,5-trien-1-yl)methylidene]-3-oxobutanoate (PubChem CID 10989901) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is ethyl (2E)-2-[acetyloxy(cyclohepta-1,3,5-trien-1-yl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[acetyloxy(cyclohepta-1,3,5-trien-1-yl)methylidene]-3-oxobutanoate
PubChem CID10989901
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Nameethyl (2E)-2-[acetyloxy(cyclohepta-1,3,5-trien-1-yl)methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(C(C)=O)=C(/OC(C)=O)C1=CC=CC=CC1
InChIInChI=1S/C16H18O5/c1-4-20-16(19)14(11(2)17)15(21-12(3)18)13-9-7-5-6-8-10-13/h5-9H,4,10H2,1-3H3/b15-14+
InChIKeyJENYRXZCKRNYOF-CCEZHUSRSA-N
XLogP2.40
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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ethyl (2Z)-2-[(4-acetylphenyl)-hydroxymethylidene]-3-oxobutanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[acetyloxy(cyclohepta-1,3,5-trien-1-yl)methylidene]-3-oxobutanoate?
The IUPAC name of ethyl (2E)-2-[acetyloxy(cyclohepta-1,3,5-trien-1-yl)methylidene]-3-oxobutanoate (CID 10989901) is ethyl (2E)-2-[acetyloxy(cyclohepta-1,3,5-trien-1-yl)methylidene]-3-oxobutanoate.
What is the SMILES notation for ethyl (2E)-2-[acetyloxy(cyclohepta-1,3,5-trien-1-yl)methylidene]-3-oxobutanoate?
The canonical SMILES for ethyl (2E)-2-[acetyloxy(cyclohepta-1,3,5-trien-1-yl)methylidene]-3-oxobutanoate is CCOC(=O)/C(C(C)=O)=C(/OC(C)=O)C1=CC=CC=CC1.
What is the InChIKey of ethyl (2E)-2-[acetyloxy(cyclohepta-1,3,5-trien-1-yl)methylidene]-3-oxobutanoate?
The InChIKey is JENYRXZCKRNYOF-CCEZHUSRSA-N. The full InChI is InChI=1S/C16H18O5/c1-4-20-16(19)14(11(2)17)15(21-12(3)18)13-9-7-5-6-8-10-13/h5-9H,4,10H2,1-3H3/b15-14+.
What are the key properties of ethyl (2E)-2-[acetyloxy(cyclohepta-1,3,5-trien-1-yl)methylidene]-3-oxobutanoate?
ethyl (2E)-2-[acetyloxy(cyclohepta-1,3,5-trien-1-yl)methylidene]-3-oxobutanoate has a molecular weight of 290.32 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[acetyloxy(cyclohepta-1,3,5-trien-1-yl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 10989901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).