1-(4-Chlorophenyl)-5-hydroxyoctan-3-one

C14H19ClO2 — CID 156014244

IUPAC1-(4-chlorophenyl)-5-hydroxyoctan-3-one
SMILESCCCC(CC(=O)CCC1=CC=C(C=C1)Cl)O
InChIInChI=1S/C14H19ClO2/c1-2-3-13(16)10-14(17)9-6-11-4-7-12(15)8-5-11/h4-5,7-8,13,16H,2-3,6,9-10H2,1H3
InChIKeyZLZOTOOYLFDLSN-UHFFFAOYSA-N
MW254.75 g/mol
LogP3.00
Rot. Bonds7

About 1-(4-Chlorophenyl)-5-hydroxyoctan-3-one

1-(4-Chlorophenyl)-5-hydroxyoctan-3-one (PubChem CID 156014244) has the molecular formula C14H19ClO2 and a molecular weight of 254.75 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-hydroxyoctan-3-one.

Molecular Properties

Compound Name1-(4-Chlorophenyl)-5-hydroxyoctan-3-one
PubChem CID156014244
Molecular FormulaC14H19ClO2
Molecular Weight254.75 g/mol
Exact Mass254.11
IUPAC Name1-(4-chlorophenyl)-5-hydroxyoctan-3-one
SMILESCCCC(CC(=O)CCC1=CC=C(C=C1)Cl)O
InChIInChI=1S/C14H19ClO2/c1-2-3-13(16)10-14(17)9-6-11-4-7-12(15)8-5-11/h4-5,7-8,13,16H,2-3,6,9-10H2,1H3
InChIKeyZLZOTOOYLFDLSN-UHFFFAOYSA-N
XLogP3.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity222

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.75
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-Chlorophenyl)-5-hydroxyoctan-3-one?
The IUPAC name of 1-(4-Chlorophenyl)-5-hydroxyoctan-3-one (CID 156014244) is 1-(4-chlorophenyl)-5-hydroxyoctan-3-one.
What is the SMILES notation for 1-(4-Chlorophenyl)-5-hydroxyoctan-3-one?
The canonical SMILES for 1-(4-Chlorophenyl)-5-hydroxyoctan-3-one is CCCC(CC(=O)CCC1=CC=C(C=C1)Cl)O.
What is the InChIKey of 1-(4-Chlorophenyl)-5-hydroxyoctan-3-one?
The InChIKey is ZLZOTOOYLFDLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2/c1-2-3-13(16)10-14(17)9-6-11-4-7-12(15)8-5-11/h4-5,7-8,13,16H,2-3,6,9-10H2,1H3.
What are the key properties of 1-(4-Chlorophenyl)-5-hydroxyoctan-3-one?
1-(4-Chlorophenyl)-5-hydroxyoctan-3-one has a molecular weight of 254.75 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-Chlorophenyl)-5-hydroxyoctan-3-one is sourced from PubChem (CID 156014244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).