[2-[2-(1-hydroxycyclohexyl)ethynyl]-4-methylphenyl] acetate

C17H20O3 — CID 10826068

IUPAC[2-[2-(1-hydroxycyclohexyl)ethynyl]-4-methylphenyl] acetate
SMILESCC(=O)Oc1ccc(C)cc1C#CC1(O)CCCCC1
InChIInChI=1S/C17H20O3/c1-13-6-7-16(20-14(2)18)15(12-13)8-11-17(19)9-4-3-5-10-17/h6-7,12,19H,3-5,9-10H2,1-2H3
InChIKeyJLTKDJBFEHQKEG-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.97
Rot. Bonds1

About [2-[2-(1-hydroxycyclohexyl)ethynyl]-4-methylphenyl] acetate

[2-[2-(1-hydroxycyclohexyl)ethynyl]-4-methylphenyl] acetate (PubChem CID 10826068) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is [2-[2-(1-hydroxycyclohexyl)ethynyl]-4-methylphenyl] acetate.

Molecular Properties

Compound Name[2-[2-(1-hydroxycyclohexyl)ethynyl]-4-methylphenyl] acetate
PubChem CID10826068
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name[2-[2-(1-hydroxycyclohexyl)ethynyl]-4-methylphenyl] acetate
SMILESCC(=O)Oc1ccc(C)cc1C#CC1(O)CCCCC1
InChIInChI=1S/C17H20O3/c1-13-6-7-16(20-14(2)18)15(12-13)8-11-17(19)9-4-3-5-10-17/h6-7,12,19H,3-5,9-10H2,1-2H3
InChIKeyJLTKDJBFEHQKEG-UHFFFAOYSA-N
XLogP2.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,4-dimethylphenyl)ethynyl]cyclopentan-1-ol
CID 130055948
[4-methyl-2-(2-phenylethynyl)phenyl] acetate
CID 10610675
1-[2-(4-chloro-2-methylphenyl)ethynyl]cyclohexan-1-ol
CID 146002952
[4-methyl-2-(2-methyloxiran-2-yl)phenyl] acetate
CID 12543275
[2-cyano-4-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]phenyl] acetate
CID 100720556
(1-hydroxycyclohexyl)-(2-methoxy-5-methylphenyl)methanone
CID 103449621
6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid
CID 57483412
1-[2-(2-methyl-4-propylphenyl)ethynyl]cyclohexan-1-ol
CID 143366321
[2-cyano-4-[(1-methoxycyclohexanecarbonyl)amino]phenyl] acetate
CID 100756395
1-[2-[(1-hydroxycyclopentyl)methoxy]-5-methylphenyl]ethanone
CID 65210652
2-[1-(2-methoxy-5-methylphenyl)cyclohexyl]acetic acid
CID 82090822
ethyl 5-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate
CID 58598487

Frequently Asked Questions

What is the IUPAC name of [2-[2-(1-hydroxycyclohexyl)ethynyl]-4-methylphenyl] acetate?
The IUPAC name of [2-[2-(1-hydroxycyclohexyl)ethynyl]-4-methylphenyl] acetate (CID 10826068) is [2-[2-(1-hydroxycyclohexyl)ethynyl]-4-methylphenyl] acetate.
What is the SMILES notation for [2-[2-(1-hydroxycyclohexyl)ethynyl]-4-methylphenyl] acetate?
The canonical SMILES for [2-[2-(1-hydroxycyclohexyl)ethynyl]-4-methylphenyl] acetate is CC(=O)Oc1ccc(C)cc1C#CC1(O)CCCCC1.
What is the InChIKey of [2-[2-(1-hydroxycyclohexyl)ethynyl]-4-methylphenyl] acetate?
The InChIKey is JLTKDJBFEHQKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-13-6-7-16(20-14(2)18)15(12-13)8-11-17(19)9-4-3-5-10-17/h6-7,12,19H,3-5,9-10H2,1-2H3.
What are the key properties of [2-[2-(1-hydroxycyclohexyl)ethynyl]-4-methylphenyl] acetate?
[2-[2-(1-hydroxycyclohexyl)ethynyl]-4-methylphenyl] acetate has a molecular weight of 272.34 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1-hydroxycyclohexyl)ethynyl]-4-methylphenyl] acetate is sourced from PubChem (CID 10826068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).