1-[2-(4-chloro-2-methylphenyl)ethynyl]cyclohexan-1-ol

C15H17ClO — CID 146002952

IUPAC1-[2-(4-chloro-2-methylphenyl)ethynyl]cyclohexan-1-ol
SMILESCc1cc(Cl)ccc1C#CC1(O)CCCCC1
InChIInChI=1S/C15H17ClO/c1-12-11-14(16)6-5-13(12)7-10-15(17)8-3-2-4-9-15/h5-6,11,17H,2-4,8-9H2,1H3
InChIKeyIPAVVXLBDORCMX-UHFFFAOYSA-N
MW248.75 g/mol
LogP3.70
Rot. Bonds

About 1-[2-(4-chloro-2-methylphenyl)ethynyl]cyclohexan-1-ol

1-[2-(4-chloro-2-methylphenyl)ethynyl]cyclohexan-1-ol (PubChem CID 146002952) has the molecular formula C15H17ClO and a molecular weight of 248.75 g/mol. Its IUPAC name is 1-[2-(4-chloro-2-methylphenyl)ethynyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-(4-chloro-2-methylphenyl)ethynyl]cyclohexan-1-ol
PubChem CID146002952
Molecular FormulaC15H17ClO
Molecular Weight248.75 g/mol
Exact Mass248.10
IUPAC Name1-[2-(4-chloro-2-methylphenyl)ethynyl]cyclohexan-1-ol
SMILESCc1cc(Cl)ccc1C#CC1(O)CCCCC1
InChIInChI=1S/C15H17ClO/c1-12-11-14(16)6-5-13(12)7-10-15(17)8-3-2-4-9-15/h5-6,11,17H,2-4,8-9H2,1H3
InChIKeyIPAVVXLBDORCMX-UHFFFAOYSA-N
XLogP3.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.75
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-2-methylphenyl)ethynyl]cyclohexan-1-ol?
The IUPAC name of 1-[2-(4-chloro-2-methylphenyl)ethynyl]cyclohexan-1-ol (CID 146002952) is 1-[2-(4-chloro-2-methylphenyl)ethynyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[2-(4-chloro-2-methylphenyl)ethynyl]cyclohexan-1-ol?
The canonical SMILES for 1-[2-(4-chloro-2-methylphenyl)ethynyl]cyclohexan-1-ol is Cc1cc(Cl)ccc1C#CC1(O)CCCCC1.
What is the InChIKey of 1-[2-(4-chloro-2-methylphenyl)ethynyl]cyclohexan-1-ol?
The InChIKey is IPAVVXLBDORCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO/c1-12-11-14(16)6-5-13(12)7-10-15(17)8-3-2-4-9-15/h5-6,11,17H,2-4,8-9H2,1H3.
What are the key properties of 1-[2-(4-chloro-2-methylphenyl)ethynyl]cyclohexan-1-ol?
1-[2-(4-chloro-2-methylphenyl)ethynyl]cyclohexan-1-ol has a molecular weight of 248.75 g/mol, XLogP of 3.70, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-2-methylphenyl)ethynyl]cyclohexan-1-ol is sourced from PubChem (CID 146002952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).