ethyl (Z)-2-acetylhex-2-enoate

C10H16O3 — CID 5385631

IUPACethyl (Z)-2-acetylhex-2-enoate
SMILESCCC/C=C(/C(C)=O)C(=O)OCC
InChIInChI=1S/C10H16O3/c1-4-6-7-9(8(3)11)10(12)13-5-2/h7H,4-6H2,1-3H3/b9-7-
InChIKeyYCFIMPXZYSZJBO-CLFYSBASSA-N
MW184.23 g/mol
LogP1.87
Rot. Bonds5

About ethyl (Z)-2-acetylhex-2-enoate

ethyl (Z)-2-acetylhex-2-enoate (PubChem CID 5385631) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is ethyl (Z)-2-acetylhex-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-acetylhex-2-enoate
PubChem CID5385631
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Nameethyl (Z)-2-acetylhex-2-enoate
SMILESCCC/C=C(/C(C)=O)C(=O)OCC
InChIInChI=1S/C10H16O3/c1-4-6-7-9(8(3)11)10(12)13-5-2/h7H,4-6H2,1-3H3/b9-7-
InChIKeyYCFIMPXZYSZJBO-CLFYSBASSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-acetylhex-2-enoate?
The IUPAC name of ethyl (Z)-2-acetylhex-2-enoate (CID 5385631) is ethyl (Z)-2-acetylhex-2-enoate.
What is the SMILES notation for ethyl (Z)-2-acetylhex-2-enoate?
The canonical SMILES for ethyl (Z)-2-acetylhex-2-enoate is CCC/C=C(/C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl (Z)-2-acetylhex-2-enoate?
The InChIKey is YCFIMPXZYSZJBO-CLFYSBASSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-6-7-9(8(3)11)10(12)13-5-2/h7H,4-6H2,1-3H3/b9-7-.
What are the key properties of ethyl (Z)-2-acetylhex-2-enoate?
ethyl (Z)-2-acetylhex-2-enoate has a molecular weight of 184.23 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-acetylhex-2-enoate is sourced from PubChem (CID 5385631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).