ethyl 2-benzoyl-5-methylhex-4-enoate

C16H20O3 — CID 11821347

IUPACethyl 2-benzoyl-5-methylhex-4-enoate
SMILESCCOC(=O)C(CC=C(C)C)C(=O)c1ccccc1
InChIInChI=1S/C16H20O3/c1-4-19-16(18)14(11-10-12(2)3)15(17)13-8-6-5-7-9-13/h5-10,14H,4,11H2,1-3H3
InChIKeyLHPWMDAEWJZGIB-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.40
Rot. Bonds6

About ethyl 2-benzoyl-5-methylhex-4-enoate

ethyl 2-benzoyl-5-methylhex-4-enoate (PubChem CID 11821347) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is ethyl 2-benzoyl-5-methylhex-4-enoate.

Molecular Properties

Compound Nameethyl 2-benzoyl-5-methylhex-4-enoate
PubChem CID11821347
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Nameethyl 2-benzoyl-5-methylhex-4-enoate
SMILESCCOC(=O)C(CC=C(C)C)C(=O)c1ccccc1
InChIInChI=1S/C16H20O3/c1-4-19-16(18)14(11-10-12(2)3)15(17)13-8-6-5-7-9-13/h5-10,14H,4,11H2,1-3H3
InChIKeyLHPWMDAEWJZGIB-UHFFFAOYSA-N
XLogP3.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzoyl-5-methylhex-4-enoate?
The IUPAC name of ethyl 2-benzoyl-5-methylhex-4-enoate (CID 11821347) is ethyl 2-benzoyl-5-methylhex-4-enoate.
What is the SMILES notation for ethyl 2-benzoyl-5-methylhex-4-enoate?
The canonical SMILES for ethyl 2-benzoyl-5-methylhex-4-enoate is CCOC(=O)C(CC=C(C)C)C(=O)c1ccccc1.
What is the InChIKey of ethyl 2-benzoyl-5-methylhex-4-enoate?
The InChIKey is LHPWMDAEWJZGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-4-19-16(18)14(11-10-12(2)3)15(17)13-8-6-5-7-9-13/h5-10,14H,4,11H2,1-3H3.
What are the key properties of ethyl 2-benzoyl-5-methylhex-4-enoate?
ethyl 2-benzoyl-5-methylhex-4-enoate has a molecular weight of 260.33 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzoyl-5-methylhex-4-enoate is sourced from PubChem (CID 11821347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).