ethyl (Z)-3-acetyloxy-3-cyclohepta-1,3,5-trien-1-ylprop-2-enoate

C14H16O4 — CID 11075797

IUPACethyl (Z)-3-acetyloxy-3-cyclohepta-1,3,5-trien-1-ylprop-2-enoate
SMILESCCOC(=O)/C=C(\OC(C)=O)C1=CC=CC=CC1
InChIInChI=1S/C14H16O4/c1-3-17-14(16)10-13(18-11(2)15)12-8-6-4-5-7-9-12/h4-8,10H,3,9H2,1-2H3/b13-10-
InChIKeyUKDWGTQXVHIGCM-RAXLEYEMSA-N
MW248.28 g/mol
LogP2.44
Rot. Bonds4

About ethyl (Z)-3-acetyloxy-3-cyclohepta-1,3,5-trien-1-ylprop-2-enoate

ethyl (Z)-3-acetyloxy-3-cyclohepta-1,3,5-trien-1-ylprop-2-enoate (PubChem CID 11075797) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethyl (Z)-3-acetyloxy-3-cyclohepta-1,3,5-trien-1-ylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-acetyloxy-3-cyclohepta-1,3,5-trien-1-ylprop-2-enoate
PubChem CID11075797
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Nameethyl (Z)-3-acetyloxy-3-cyclohepta-1,3,5-trien-1-ylprop-2-enoate
SMILESCCOC(=O)/C=C(\OC(C)=O)C1=CC=CC=CC1
InChIInChI=1S/C14H16O4/c1-3-17-14(16)10-13(18-11(2)15)12-8-6-4-5-7-9-12/h4-8,10H,3,9H2,1-2H3/b13-10-
InChIKeyUKDWGTQXVHIGCM-RAXLEYEMSA-N
XLogP2.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-acetyloxy-3-cyclohepta-1,3,5-trien-1-ylprop-2-enoate?
The IUPAC name of ethyl (Z)-3-acetyloxy-3-cyclohepta-1,3,5-trien-1-ylprop-2-enoate (CID 11075797) is ethyl (Z)-3-acetyloxy-3-cyclohepta-1,3,5-trien-1-ylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-acetyloxy-3-cyclohepta-1,3,5-trien-1-ylprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-acetyloxy-3-cyclohepta-1,3,5-trien-1-ylprop-2-enoate is CCOC(=O)/C=C(\OC(C)=O)C1=CC=CC=CC1.
What is the InChIKey of ethyl (Z)-3-acetyloxy-3-cyclohepta-1,3,5-trien-1-ylprop-2-enoate?
The InChIKey is UKDWGTQXVHIGCM-RAXLEYEMSA-N. The full InChI is InChI=1S/C14H16O4/c1-3-17-14(16)10-13(18-11(2)15)12-8-6-4-5-7-9-12/h4-8,10H,3,9H2,1-2H3/b13-10-.
What are the key properties of ethyl (Z)-3-acetyloxy-3-cyclohepta-1,3,5-trien-1-ylprop-2-enoate?
ethyl (Z)-3-acetyloxy-3-cyclohepta-1,3,5-trien-1-ylprop-2-enoate has a molecular weight of 248.28 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-acetyloxy-3-cyclohepta-1,3,5-trien-1-ylprop-2-enoate is sourced from PubChem (CID 11075797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).