1-(4-chlorophenyl)-4-methoxy-4-methylpentan-2-one

C13H17ClO2 — CID 103023041

IUPAC1-(4-chlorophenyl)-4-methoxy-4-methylpentan-2-one
SMILESCOC(C)(C)CC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO2/c1-13(2,16-3)9-12(15)8-10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3
InChIKeyPDOGVPVAANWEFT-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.27
Rot. Bonds5

About 1-(4-chlorophenyl)-4-methoxy-4-methylpentan-2-one

1-(4-chlorophenyl)-4-methoxy-4-methylpentan-2-one (PubChem CID 103023041) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-methoxy-4-methylpentan-2-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-methoxy-4-methylpentan-2-one
PubChem CID103023041
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name1-(4-chlorophenyl)-4-methoxy-4-methylpentan-2-one
SMILESCOC(C)(C)CC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO2/c1-13(2,16-3)9-12(15)8-10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3
InChIKeyPDOGVPVAANWEFT-UHFFFAOYSA-N
XLogP3.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-bis(4-chlorophenyl)propan-2-one
CID 11097890
1-(4-chlorophenyl)butan-2-one
CID 39237509
1,3-bis[4-(4-chlorophenyl)phenyl]propan-2-one
CID 141275371
1-(4-chlorophenyl)-3-hydroxypropan-2-one
CID 12071752
1-(4-chlorophenyl)-5-methoxypentan-2-one
CID 62621697
1-(4-chlorophenyl)-4,4-dimethylpentane-2,3-dione
CID 13228660
methyl 3-(4-chlorophenyl)-2-oxopropanoate
CID 8008517
1-(4-chlorophenyl)-4-(4-methylphenyl)butan-2-one
CID 62503294
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]acetate
CID 27682247
1-(4-chlorophenyl)-3-(4-iodophenyl)propan-2-one
CID 65477672
1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-one
CID 103023430
2-(4-chlorophenyl)acetate
CID 5460378

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-methoxy-4-methylpentan-2-one?
The IUPAC name of 1-(4-chlorophenyl)-4-methoxy-4-methylpentan-2-one (CID 103023041) is 1-(4-chlorophenyl)-4-methoxy-4-methylpentan-2-one.
What is the SMILES notation for 1-(4-chlorophenyl)-4-methoxy-4-methylpentan-2-one?
The canonical SMILES for 1-(4-chlorophenyl)-4-methoxy-4-methylpentan-2-one is COC(C)(C)CC(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-methoxy-4-methylpentan-2-one?
The InChIKey is PDOGVPVAANWEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-13(2,16-3)9-12(15)8-10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-4-methoxy-4-methylpentan-2-one?
1-(4-chlorophenyl)-4-methoxy-4-methylpentan-2-one has a molecular weight of 240.73 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-methoxy-4-methylpentan-2-one is sourced from PubChem (CID 103023041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).