(E)-9-(4-chlorophenyl)non-8-en-3-yn-2-one

C15H15ClO — CID 66575152

IUPAC(E)-9-(4-chlorophenyl)non-8-en-3-yn-2-one
SMILESCC(=O)C#CCCC/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C15H15ClO/c1-13(17)7-5-3-2-4-6-8-14-9-11-15(16)12-10-14/h6,8-12H,2-4H2,1H3/b8-6+
InChIKeyMOKWZXMTIPIYPA-SOFGYWHQSA-N
MW246.74 g/mol
LogP4.12
Rot. Bonds4

About (E)-9-(4-chlorophenyl)non-8-en-3-yn-2-one

(E)-9-(4-chlorophenyl)non-8-en-3-yn-2-one (PubChem CID 66575152) has the molecular formula C15H15ClO and a molecular weight of 246.74 g/mol. Its IUPAC name is (E)-9-(4-chlorophenyl)non-8-en-3-yn-2-one.

Molecular Properties

Compound Name(E)-9-(4-chlorophenyl)non-8-en-3-yn-2-one
PubChem CID66575152
Molecular FormulaC15H15ClO
Molecular Weight246.74 g/mol
Exact Mass246.08
IUPAC Name(E)-9-(4-chlorophenyl)non-8-en-3-yn-2-one
SMILESCC(=O)C#CCCC/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C15H15ClO/c1-13(17)7-5-3-2-4-6-8-14-9-11-15(16)12-10-14/h6,8-12H,2-4H2,1H3/b8-6+
InChIKeyMOKWZXMTIPIYPA-SOFGYWHQSA-N
XLogP4.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.74
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-9-(4-chlorophenyl)non-8-en-3-yn-2-one?
The IUPAC name of (E)-9-(4-chlorophenyl)non-8-en-3-yn-2-one (CID 66575152) is (E)-9-(4-chlorophenyl)non-8-en-3-yn-2-one.
What is the SMILES notation for (E)-9-(4-chlorophenyl)non-8-en-3-yn-2-one?
The canonical SMILES for (E)-9-(4-chlorophenyl)non-8-en-3-yn-2-one is CC(=O)C#CCCC/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (E)-9-(4-chlorophenyl)non-8-en-3-yn-2-one?
The InChIKey is MOKWZXMTIPIYPA-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H15ClO/c1-13(17)7-5-3-2-4-6-8-14-9-11-15(16)12-10-14/h6,8-12H,2-4H2,1H3/b8-6+.
What are the key properties of (E)-9-(4-chlorophenyl)non-8-en-3-yn-2-one?
(E)-9-(4-chlorophenyl)non-8-en-3-yn-2-one has a molecular weight of 246.74 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-9-(4-chlorophenyl)non-8-en-3-yn-2-one is sourced from PubChem (CID 66575152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).