1-[2-(3-chloro-4-methylphenyl)ethynyl]cyclopentan-1-ol

C14H15ClO — CID 146002942

IUPAC1-[2-(3-chloro-4-methylphenyl)ethynyl]cyclopentan-1-ol
SMILESCc1ccc(C#CC2(O)CCCC2)cc1Cl
InChIInChI=1S/C14H15ClO/c1-11-4-5-12(10-13(11)15)6-9-14(16)7-2-3-8-14/h4-5,10,16H,2-3,7-8H2,1H3
InChIKeyIDGPGKLXCILUKR-UHFFFAOYSA-N
MW234.73 g/mol
LogP3.31
Rot. Bonds

About 1-[2-(3-chloro-4-methylphenyl)ethynyl]cyclopentan-1-ol

1-[2-(3-chloro-4-methylphenyl)ethynyl]cyclopentan-1-ol (PubChem CID 146002942) has the molecular formula C14H15ClO and a molecular weight of 234.73 g/mol. Its IUPAC name is 1-[2-(3-chloro-4-methylphenyl)ethynyl]cyclopentan-1-ol.

Molecular Properties

Compound Name1-[2-(3-chloro-4-methylphenyl)ethynyl]cyclopentan-1-ol
PubChem CID146002942
Molecular FormulaC14H15ClO
Molecular Weight234.73 g/mol
Exact Mass234.08
IUPAC Name1-[2-(3-chloro-4-methylphenyl)ethynyl]cyclopentan-1-ol
SMILESCc1ccc(C#CC2(O)CCCC2)cc1Cl
InChIInChI=1S/C14H15ClO/c1-11-4-5-12(10-13(11)15)6-9-14(16)7-2-3-8-14/h4-5,10,16H,2-3,7-8H2,1H3
InChIKeyIDGPGKLXCILUKR-UHFFFAOYSA-N
XLogP3.31
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 53.31
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-(3-chloro-4-methylphenyl)ethynyl]cyclopentan-1-ol?
The IUPAC name of 1-[2-(3-chloro-4-methylphenyl)ethynyl]cyclopentan-1-ol (CID 146002942) is 1-[2-(3-chloro-4-methylphenyl)ethynyl]cyclopentan-1-ol.
What is the SMILES notation for 1-[2-(3-chloro-4-methylphenyl)ethynyl]cyclopentan-1-ol?
The canonical SMILES for 1-[2-(3-chloro-4-methylphenyl)ethynyl]cyclopentan-1-ol is Cc1ccc(C#CC2(O)CCCC2)cc1Cl.
What is the InChIKey of 1-[2-(3-chloro-4-methylphenyl)ethynyl]cyclopentan-1-ol?
The InChIKey is IDGPGKLXCILUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO/c1-11-4-5-12(10-13(11)15)6-9-14(16)7-2-3-8-14/h4-5,10,16H,2-3,7-8H2,1H3.
What are the key properties of 1-[2-(3-chloro-4-methylphenyl)ethynyl]cyclopentan-1-ol?
1-[2-(3-chloro-4-methylphenyl)ethynyl]cyclopentan-1-ol has a molecular weight of 234.73 g/mol, XLogP of 3.31, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-4-methylphenyl)ethynyl]cyclopentan-1-ol is sourced from PubChem (CID 146002942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).