1-(3,5-dichloro-4-hydroxyphenyl)tridecan-1-one

C19H28Cl2O2 — CID 86158676

IUPAC1-(3,5-dichloro-4-hydroxyphenyl)tridecan-1-one
SMILESCCCCCCCCCCCCC(=O)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C19H28Cl2O2/c1-2-3-4-5-6-7-8-9-10-11-12-18(22)15-13-16(20)19(23)17(21)14-15/h13-14,23H,2-12H2,1H3
InChIKeyQCPDIKVCMYUKPH-UHFFFAOYSA-N
MW359.34 g/mol
LogP7.19
Rot. Bonds12

About 1-(3,5-dichloro-4-hydroxyphenyl)tridecan-1-one

1-(3,5-dichloro-4-hydroxyphenyl)tridecan-1-one (PubChem CID 86158676) has the molecular formula C19H28Cl2O2 and a molecular weight of 359.34 g/mol. Its IUPAC name is 1-(3,5-dichloro-4-hydroxyphenyl)tridecan-1-one.

Molecular Properties

Compound Name1-(3,5-dichloro-4-hydroxyphenyl)tridecan-1-one
PubChem CID86158676
Molecular FormulaC19H28Cl2O2
Molecular Weight359.34 g/mol
Exact Mass358.15
IUPAC Name1-(3,5-dichloro-4-hydroxyphenyl)tridecan-1-one
SMILESCCCCCCCCCCCCC(=O)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C19H28Cl2O2/c1-2-3-4-5-6-7-8-9-10-11-12-18(22)15-13-16(20)19(23)17(21)14-15/h13-14,23H,2-12H2,1H3
InChIKeyQCPDIKVCMYUKPH-UHFFFAOYSA-N
XLogP7.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.34
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3,5-dichloro-4-hydroxyphenyl)tridecan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-4-hydroxyphenyl)tridecan-1-one?
The IUPAC name of 1-(3,5-dichloro-4-hydroxyphenyl)tridecan-1-one (CID 86158676) is 1-(3,5-dichloro-4-hydroxyphenyl)tridecan-1-one.
What is the SMILES notation for 1-(3,5-dichloro-4-hydroxyphenyl)tridecan-1-one?
The canonical SMILES for 1-(3,5-dichloro-4-hydroxyphenyl)tridecan-1-one is CCCCCCCCCCCCC(=O)c1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of 1-(3,5-dichloro-4-hydroxyphenyl)tridecan-1-one?
The InChIKey is QCPDIKVCMYUKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28Cl2O2/c1-2-3-4-5-6-7-8-9-10-11-12-18(22)15-13-16(20)19(23)17(21)14-15/h13-14,23H,2-12H2,1H3.
What are the key properties of 1-(3,5-dichloro-4-hydroxyphenyl)tridecan-1-one?
1-(3,5-dichloro-4-hydroxyphenyl)tridecan-1-one has a molecular weight of 359.34 g/mol, XLogP of 7.19, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-4-hydroxyphenyl)tridecan-1-one is sourced from PubChem (CID 86158676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).