2-chloro-1-phenylhex-5-en-1-one

C12H13ClO — CID 23321167

IUPAC2-chloro-1-phenylhex-5-en-1-one
SMILESC=CCCC(Cl)C(=O)c1ccccc1
InChIInChI=1S/C12H13ClO/c1-2-3-9-11(13)12(14)10-7-5-4-6-8-10/h2,4-8,11H,1,3,9H2
InChIKeyKAQUAXZFUIZWOU-UHFFFAOYSA-N
MW208.69 g/mol
LogP3.44
Rot. Bonds5

About 2-chloro-1-phenylhex-5-en-1-one

2-chloro-1-phenylhex-5-en-1-one (PubChem CID 23321167) has the molecular formula C12H13ClO and a molecular weight of 208.69 g/mol. Its IUPAC name is 2-chloro-1-phenylhex-5-en-1-one.

Molecular Properties

Compound Name2-chloro-1-phenylhex-5-en-1-one
PubChem CID23321167
Molecular FormulaC12H13ClO
Molecular Weight208.69 g/mol
Exact Mass208.07
IUPAC Name2-chloro-1-phenylhex-5-en-1-one
SMILESC=CCCC(Cl)C(=O)c1ccccc1
InChIInChI=1S/C12H13ClO/c1-2-3-9-11(13)12(14)10-7-5-4-6-8-10/h2,4-8,11H,1,3,9H2
InChIKeyKAQUAXZFUIZWOU-UHFFFAOYSA-N
XLogP3.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-phenylhex-5-en-1-one?
The IUPAC name of 2-chloro-1-phenylhex-5-en-1-one (CID 23321167) is 2-chloro-1-phenylhex-5-en-1-one.
What is the SMILES notation for 2-chloro-1-phenylhex-5-en-1-one?
The canonical SMILES for 2-chloro-1-phenylhex-5-en-1-one is C=CCCC(Cl)C(=O)c1ccccc1.
What is the InChIKey of 2-chloro-1-phenylhex-5-en-1-one?
The InChIKey is KAQUAXZFUIZWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO/c1-2-3-9-11(13)12(14)10-7-5-4-6-8-10/h2,4-8,11H,1,3,9H2.
What are the key properties of 2-chloro-1-phenylhex-5-en-1-one?
2-chloro-1-phenylhex-5-en-1-one has a molecular weight of 208.69 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-phenylhex-5-en-1-one is sourced from PubChem (CID 23321167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).