2-chloro-4-methylidenehex-5-en-3-one

C7H9ClO — CID 123798567

IUPAC2-chloro-4-methylidenehex-5-en-3-one
SMILESC=CC(=C)C(=O)C(C)Cl
InChIInChI=1S/C7H9ClO/c1-4-5(2)7(9)6(3)8/h4,6H,1-2H2,3H3
InChIKeyIKLIJUIUYPOHII-UHFFFAOYSA-N
MW144.60 g/mol
LogP1.92
Rot. Bonds3

About 2-chloro-4-methylidenehex-5-en-3-one

2-chloro-4-methylidenehex-5-en-3-one (PubChem CID 123798567) has the molecular formula C7H9ClO and a molecular weight of 144.60 g/mol. Its IUPAC name is 2-chloro-4-methylidenehex-5-en-3-one.

Molecular Properties

Compound Name2-chloro-4-methylidenehex-5-en-3-one
PubChem CID123798567
Molecular FormulaC7H9ClO
Molecular Weight144.60 g/mol
Exact Mass144.03
IUPAC Name2-chloro-4-methylidenehex-5-en-3-one
SMILESC=CC(=C)C(=O)C(C)Cl
InChIInChI=1S/C7H9ClO/c1-4-5(2)7(9)6(3)8/h4,6H,1-2H2,3H3
InChIKeyIKLIJUIUYPOHII-UHFFFAOYSA-N
XLogP1.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.60
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylidenehex-5-en-3-one?
The IUPAC name of 2-chloro-4-methylidenehex-5-en-3-one (CID 123798567) is 2-chloro-4-methylidenehex-5-en-3-one.
What is the SMILES notation for 2-chloro-4-methylidenehex-5-en-3-one?
The canonical SMILES for 2-chloro-4-methylidenehex-5-en-3-one is C=CC(=C)C(=O)C(C)Cl.
What is the InChIKey of 2-chloro-4-methylidenehex-5-en-3-one?
The InChIKey is IKLIJUIUYPOHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClO/c1-4-5(2)7(9)6(3)8/h4,6H,1-2H2,3H3.
What are the key properties of 2-chloro-4-methylidenehex-5-en-3-one?
2-chloro-4-methylidenehex-5-en-3-one has a molecular weight of 144.60 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methylidenehex-5-en-3-one is sourced from PubChem (CID 123798567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).