(E)-3-benzoyl-2-ethylpent-2-enal

C14H16O2 — CID 173398968

IUPAC(E)-3-benzoyl-2-ethylpent-2-enal
SMILESCC/C(C=O)=C(/CC)C(=O)c1ccccc1
InChIInChI=1S/C14H16O2/c1-3-11(10-15)13(4-2)14(16)12-8-6-5-7-9-12/h5-10H,3-4H2,1-2H3/b13-11+
InChIKeyAVKQKOBLQVJMLV-ACCUITESSA-N
MW216.28 g/mol
LogP3.18
Rot. Bonds5

About (E)-3-benzoyl-2-ethylpent-2-enal

(E)-3-benzoyl-2-ethylpent-2-enal (PubChem CID 173398968) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is (E)-3-benzoyl-2-ethylpent-2-enal.

Molecular Properties

Compound Name(E)-3-benzoyl-2-ethylpent-2-enal
PubChem CID173398968
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name(E)-3-benzoyl-2-ethylpent-2-enal
SMILESCC/C(C=O)=C(/CC)C(=O)c1ccccc1
InChIInChI=1S/C14H16O2/c1-3-11(10-15)13(4-2)14(16)12-8-6-5-7-9-12/h5-10H,3-4H2,1-2H3/b13-11+
InChIKeyAVKQKOBLQVJMLV-ACCUITESSA-N
XLogP3.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methylidene-1-phenylbutan-1-one
CID 11788458
2-hydroxy-1-phenylpent-2-en-1-one
CID 154192343
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
(E)-1,2-diphenylpent-2-en-1-one
CID 14568344
1,2-diphenylethane-1,2-dione;ethoxyethane
CID 67496620
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione;iron
CID 70488368
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
(E)-2-ethyl-3-phenylbut-2-enedioic acid
CID 22078115
1-phenyl(111C)propan-1-one
CID 11159350

Frequently Asked Questions

What is the IUPAC name of (E)-3-benzoyl-2-ethylpent-2-enal?
The IUPAC name of (E)-3-benzoyl-2-ethylpent-2-enal (CID 173398968) is (E)-3-benzoyl-2-ethylpent-2-enal.
What is the SMILES notation for (E)-3-benzoyl-2-ethylpent-2-enal?
The canonical SMILES for (E)-3-benzoyl-2-ethylpent-2-enal is CC/C(C=O)=C(/CC)C(=O)c1ccccc1.
What is the InChIKey of (E)-3-benzoyl-2-ethylpent-2-enal?
The InChIKey is AVKQKOBLQVJMLV-ACCUITESSA-N. The full InChI is InChI=1S/C14H16O2/c1-3-11(10-15)13(4-2)14(16)12-8-6-5-7-9-12/h5-10H,3-4H2,1-2H3/b13-11+.
What are the key properties of (E)-3-benzoyl-2-ethylpent-2-enal?
(E)-3-benzoyl-2-ethylpent-2-enal has a molecular weight of 216.28 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-benzoyl-2-ethylpent-2-enal is sourced from PubChem (CID 173398968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).