6-(2-chlorophenyl)hex-2-yn-1-ol

C12H13ClO — CID 176573099

IUPAC6-(2-chlorophenyl)hex-2-yn-1-ol
SMILESOCC#CCCCc1ccccc1Cl
InChIInChI=1S/C12H13ClO/c13-12-9-5-4-8-11(12)7-3-1-2-6-10-14/h4-5,8-9,14H,1,3,7,10H2
InChIKeyUPCWLPMPBXDZKG-UHFFFAOYSA-N
MW208.69 g/mol
LogP2.66
Rot. Bonds3

About 6-(2-chlorophenyl)hex-2-yn-1-ol

6-(2-chlorophenyl)hex-2-yn-1-ol (PubChem CID 176573099) has the molecular formula C12H13ClO and a molecular weight of 208.69 g/mol. Its IUPAC name is 6-(2-chlorophenyl)hex-2-yn-1-ol.

Molecular Properties

Compound Name6-(2-chlorophenyl)hex-2-yn-1-ol
PubChem CID176573099
Molecular FormulaC12H13ClO
Molecular Weight208.69 g/mol
Exact Mass208.07
IUPAC Name6-(2-chlorophenyl)hex-2-yn-1-ol
SMILESOCC#CCCCc1ccccc1Cl
InChIInChI=1S/C12H13ClO/c13-12-9-5-4-8-11(12)7-3-1-2-6-10-14/h4-5,8-9,14H,1,3,7,10H2
InChIKeyUPCWLPMPBXDZKG-UHFFFAOYSA-N
XLogP2.66
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)hex-2-yn-1-ol?
The IUPAC name of 6-(2-chlorophenyl)hex-2-yn-1-ol (CID 176573099) is 6-(2-chlorophenyl)hex-2-yn-1-ol.
What is the SMILES notation for 6-(2-chlorophenyl)hex-2-yn-1-ol?
The canonical SMILES for 6-(2-chlorophenyl)hex-2-yn-1-ol is OCC#CCCCc1ccccc1Cl.
What is the InChIKey of 6-(2-chlorophenyl)hex-2-yn-1-ol?
The InChIKey is UPCWLPMPBXDZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO/c13-12-9-5-4-8-11(12)7-3-1-2-6-10-14/h4-5,8-9,14H,1,3,7,10H2.
What are the key properties of 6-(2-chlorophenyl)hex-2-yn-1-ol?
6-(2-chlorophenyl)hex-2-yn-1-ol has a molecular weight of 208.69 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)hex-2-yn-1-ol is sourced from PubChem (CID 176573099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).