1-(3-chlorophenyl)undeca-2,4-diyne-1,6-diol

C17H19ClO2 — CID 142726634

IUPAC1-(3-chlorophenyl)undeca-2,4-diyne-1,6-diol
SMILESCCCCCC(O)C#CC#CC(O)c1cccc(Cl)c1
InChIInChI=1S/C17H19ClO2/c1-2-3-4-10-16(19)11-5-6-12-17(20)14-8-7-9-15(18)13-14/h7-9,13,16-17,19-20H,2-4,10H2,1H3
InChIKeyJLXSCVRVBKXTHJ-UHFFFAOYSA-N
MW290.79 g/mol
LogP3.32
Rot. Bonds5

About 1-(3-chlorophenyl)undeca-2,4-diyne-1,6-diol

1-(3-chlorophenyl)undeca-2,4-diyne-1,6-diol (PubChem CID 142726634) has the molecular formula C17H19ClO2 and a molecular weight of 290.79 g/mol. Its IUPAC name is 1-(3-chlorophenyl)undeca-2,4-diyne-1,6-diol.

Molecular Properties

Compound Name1-(3-chlorophenyl)undeca-2,4-diyne-1,6-diol
PubChem CID142726634
Molecular FormulaC17H19ClO2
Molecular Weight290.79 g/mol
Exact Mass290.11
IUPAC Name1-(3-chlorophenyl)undeca-2,4-diyne-1,6-diol
SMILESCCCCCC(O)C#CC#CC(O)c1cccc(Cl)c1
InChIInChI=1S/C17H19ClO2/c1-2-3-4-10-16(19)11-5-6-12-17(20)14-8-7-9-15(18)13-14/h7-9,13,16-17,19-20H,2-4,10H2,1H3
InChIKeyJLXSCVRVBKXTHJ-UHFFFAOYSA-N
XLogP3.32
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-chlorophenyl)undeca-2,4-diyne-1,6-diol 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-chlorophenyl)undeca-2,4-diyne-1,6-diol?
The IUPAC name of 1-(3-chlorophenyl)undeca-2,4-diyne-1,6-diol (CID 142726634) is 1-(3-chlorophenyl)undeca-2,4-diyne-1,6-diol.
What is the SMILES notation for 1-(3-chlorophenyl)undeca-2,4-diyne-1,6-diol?
The canonical SMILES for 1-(3-chlorophenyl)undeca-2,4-diyne-1,6-diol is CCCCCC(O)C#CC#CC(O)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)undeca-2,4-diyne-1,6-diol?
The InChIKey is JLXSCVRVBKXTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO2/c1-2-3-4-10-16(19)11-5-6-12-17(20)14-8-7-9-15(18)13-14/h7-9,13,16-17,19-20H,2-4,10H2,1H3.
What are the key properties of 1-(3-chlorophenyl)undeca-2,4-diyne-1,6-diol?
1-(3-chlorophenyl)undeca-2,4-diyne-1,6-diol has a molecular weight of 290.79 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)undeca-2,4-diyne-1,6-diol is sourced from PubChem (CID 142726634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).