ethyl 2-acetylhept-2-enoate

C11H18O3 — CID 72741409

IUPACethyl 2-acetylhept-2-enoate
SMILESCCCCC=C(C(C)=O)C(=O)OCC
InChIInChI=1S/C11H18O3/c1-4-6-7-8-10(9(3)12)11(13)14-5-2/h8H,4-7H2,1-3H3
InChIKeyRFPRMYOMUMJFLB-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.26
Rot. Bonds6

About ethyl 2-acetylhept-2-enoate

ethyl 2-acetylhept-2-enoate (PubChem CID 72741409) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl 2-acetylhept-2-enoate.

Molecular Properties

Compound Nameethyl 2-acetylhept-2-enoate
PubChem CID72741409
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl 2-acetylhept-2-enoate
SMILESCCCCC=C(C(C)=O)C(=O)OCC
InChIInChI=1S/C11H18O3/c1-4-6-7-8-10(9(3)12)11(13)14-5-2/h8H,4-7H2,1-3H3
InChIKeyRFPRMYOMUMJFLB-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetylhept-2-enoate?
The IUPAC name of ethyl 2-acetylhept-2-enoate (CID 72741409) is ethyl 2-acetylhept-2-enoate.
What is the SMILES notation for ethyl 2-acetylhept-2-enoate?
The canonical SMILES for ethyl 2-acetylhept-2-enoate is CCCCC=C(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-acetylhept-2-enoate?
The InChIKey is RFPRMYOMUMJFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-6-7-8-10(9(3)12)11(13)14-5-2/h8H,4-7H2,1-3H3.
What are the key properties of ethyl 2-acetylhept-2-enoate?
ethyl 2-acetylhept-2-enoate has a molecular weight of 198.26 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetylhept-2-enoate is sourced from PubChem (CID 72741409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).