1-(4-chlorophenyl)-4-methylidenehexan-2-one

C13H15ClO — CID 66044563

IUPAC1-(4-chlorophenyl)-4-methylidenehexan-2-one
SMILESC=C(CC)CC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO/c1-3-10(2)8-13(15)9-11-4-6-12(14)7-5-11/h4-7H,2-3,8-9H2,1H3
InChIKeyZQXVYEZOUALGCE-UHFFFAOYSA-N
MW222.72 g/mol
LogP3.81
Rot. Bonds5

About 1-(4-chlorophenyl)-4-methylidenehexan-2-one

1-(4-chlorophenyl)-4-methylidenehexan-2-one (PubChem CID 66044563) has the molecular formula C13H15ClO and a molecular weight of 222.72 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-methylidenehexan-2-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-methylidenehexan-2-one
PubChem CID66044563
Molecular FormulaC13H15ClO
Molecular Weight222.72 g/mol
Exact Mass222.08
IUPAC Name1-(4-chlorophenyl)-4-methylidenehexan-2-one
SMILESC=C(CC)CC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO/c1-3-10(2)8-13(15)9-11-4-6-12(14)7-5-11/h4-7H,2-3,8-9H2,1H3
InChIKeyZQXVYEZOUALGCE-UHFFFAOYSA-N
XLogP3.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)butan-2-one
CID 39237509
1,3-bis(4-chlorophenyl)propan-2-one
CID 11097890
N-[2-[[2-(4-chlorophenyl)acetyl]amino]ethyl]propanamide
CID 108574115
1,3-bis[4-(4-chlorophenyl)phenyl]propan-2-one
CID 141275371
1-(4-chlorophenyl)-3-hydroxypropan-2-one
CID 12071752
1-(4-chlorophenyl)-4-(ethylamino)butan-2-one
CID 116565670
1-(4-chlorophenyl)-3-(4-iodophenyl)propan-2-one
CID 65477672
1-(4-chlorophenyl)-4-(diethylamino)butan-2-one
CID 79077394
3-[(4-chlorophenyl)methyl]-N-methylbut-3-en-1-amine
CID 117268959
2-(4-chlorophenyl)-N-ethoxyacetamide
CID 25353081
2-(4-chlorophenyl)acetate
CID 5460378
1-(4-chlorophenyl)-5-ethoxypentan-2-one
CID 105078038

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-methylidenehexan-2-one?
The IUPAC name of 1-(4-chlorophenyl)-4-methylidenehexan-2-one (CID 66044563) is 1-(4-chlorophenyl)-4-methylidenehexan-2-one.
What is the SMILES notation for 1-(4-chlorophenyl)-4-methylidenehexan-2-one?
The canonical SMILES for 1-(4-chlorophenyl)-4-methylidenehexan-2-one is C=C(CC)CC(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-methylidenehexan-2-one?
The InChIKey is ZQXVYEZOUALGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO/c1-3-10(2)8-13(15)9-11-4-6-12(14)7-5-11/h4-7H,2-3,8-9H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-4-methylidenehexan-2-one?
1-(4-chlorophenyl)-4-methylidenehexan-2-one has a molecular weight of 222.72 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-methylidenehexan-2-one is sourced from PubChem (CID 66044563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).