2-(4-chlorophenyl)hex-5-yn-2-ol

C12H13ClO — CID 63656672

IUPAC2-(4-chlorophenyl)hex-5-yn-2-ol
SMILESC#CCCC(C)(O)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO/c1-3-4-9-12(2,14)10-5-7-11(13)8-6-10/h1,5-8,14H,4,9H2,2H3
InChIKeyZNYHEXMTBDEFDC-UHFFFAOYSA-N
MW208.69 g/mol
LogP2.96
Rot. Bonds3

About 2-(4-chlorophenyl)hex-5-yn-2-ol

2-(4-chlorophenyl)hex-5-yn-2-ol (PubChem CID 63656672) has the molecular formula C12H13ClO and a molecular weight of 208.69 g/mol. Its IUPAC name is 2-(4-chlorophenyl)hex-5-yn-2-ol.

Molecular Properties

Compound Name2-(4-chlorophenyl)hex-5-yn-2-ol
PubChem CID63656672
Molecular FormulaC12H13ClO
Molecular Weight208.69 g/mol
Exact Mass208.07
IUPAC Name2-(4-chlorophenyl)hex-5-yn-2-ol
SMILESC#CCCC(C)(O)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO/c1-3-4-9-12(2,14)10-5-7-11(13)8-6-10/h1,5-8,14H,4,9H2,2H3
InChIKeyZNYHEXMTBDEFDC-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chlorophenyl)hex-5-yn-2-ol
CID 63656673
2-(4-chlorophenyl)pentan-2-ol
CID 23555553
2-(4-chlorophenyl)hept-5-yn-2-ol
CID 104809269
4-[4-(4-chlorophenyl)phenyl]-4-hydroxypentanenitrile
CID 21396505
2-(4-chlorophenyl)-6,6,6-trifluorohexan-2-ol
CID 115515246
1-amino-2-(4-chlorophenyl)propan-2-ol;hydrochloride
CID 17039441
4-(4-chlorophenyl)-3-methylhepta-1,2-dien-6-yn-4-ol
CID 139260560
2-methylhex-5-yn-2-ol
CID 10996988
1-amino-1-(4-chlorophenyl)ethanol
CID 23370677
(1S)-1-(4-chlorophenyl)-1-fluoroethanol
CID 175477652
4-(4-chlorophenyl)-2,4-dimethylpentan-2-ol
CID 12969771
3-(4-chlorophenyl)-1-sulfanylpentan-3-ol
CID 170075797

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)hex-5-yn-2-ol?
The IUPAC name of 2-(4-chlorophenyl)hex-5-yn-2-ol (CID 63656672) is 2-(4-chlorophenyl)hex-5-yn-2-ol.
What is the SMILES notation for 2-(4-chlorophenyl)hex-5-yn-2-ol?
The canonical SMILES for 2-(4-chlorophenyl)hex-5-yn-2-ol is C#CCCC(C)(O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)hex-5-yn-2-ol?
The InChIKey is ZNYHEXMTBDEFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO/c1-3-4-9-12(2,14)10-5-7-11(13)8-6-10/h1,5-8,14H,4,9H2,2H3.
What are the key properties of 2-(4-chlorophenyl)hex-5-yn-2-ol?
2-(4-chlorophenyl)hex-5-yn-2-ol has a molecular weight of 208.69 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)hex-5-yn-2-ol is sourced from PubChem (CID 63656672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).