4-[2-(3,4-dimethylcyclohexyl)oxyphenyl]but-3-yn-1-ol

C18H24O2 — CID 64738050

IUPAC4-[2-(3,4-dimethylcyclohexyl)oxyphenyl]but-3-yn-1-ol
SMILESCC1CCC(Oc2ccccc2C#CCCO)CC1C
InChIInChI=1S/C18H24O2/c1-14-10-11-17(13-15(14)2)20-18-9-4-3-7-16(18)8-5-6-12-19/h3-4,7,9,14-15,17,19H,6,10-13H2,1-2H3
InChIKeyQWELDIQRIKERFU-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.62
Rot. Bonds3

About 4-[2-(3,4-dimethylcyclohexyl)oxyphenyl]but-3-yn-1-ol

4-[2-(3,4-dimethylcyclohexyl)oxyphenyl]but-3-yn-1-ol (PubChem CID 64738050) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-[2-(3,4-dimethylcyclohexyl)oxyphenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[2-(3,4-dimethylcyclohexyl)oxyphenyl]but-3-yn-1-ol
PubChem CID64738050
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name4-[2-(3,4-dimethylcyclohexyl)oxyphenyl]but-3-yn-1-ol
SMILESCC1CCC(Oc2ccccc2C#CCCO)CC1C
InChIInChI=1S/C18H24O2/c1-14-10-11-17(13-15(14)2)20-18-9-4-3-7-16(18)8-5-6-12-19/h3-4,7,9,14-15,17,19H,6,10-13H2,1-2H3
InChIKeyQWELDIQRIKERFU-UHFFFAOYSA-N
XLogP3.62
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-[2-(3,4-dimethylcyclohexyl)oxyphenyl]but-3-yn-1-ol?
The IUPAC name of 4-[2-(3,4-dimethylcyclohexyl)oxyphenyl]but-3-yn-1-ol (CID 64738050) is 4-[2-(3,4-dimethylcyclohexyl)oxyphenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[2-(3,4-dimethylcyclohexyl)oxyphenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[2-(3,4-dimethylcyclohexyl)oxyphenyl]but-3-yn-1-ol is CC1CCC(Oc2ccccc2C#CCCO)CC1C.
What is the InChIKey of 4-[2-(3,4-dimethylcyclohexyl)oxyphenyl]but-3-yn-1-ol?
The InChIKey is QWELDIQRIKERFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2/c1-14-10-11-17(13-15(14)2)20-18-9-4-3-7-16(18)8-5-6-12-19/h3-4,7,9,14-15,17,19H,6,10-13H2,1-2H3.
What are the key properties of 4-[2-(3,4-dimethylcyclohexyl)oxyphenyl]but-3-yn-1-ol?
4-[2-(3,4-dimethylcyclohexyl)oxyphenyl]but-3-yn-1-ol has a molecular weight of 272.39 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethylcyclohexyl)oxyphenyl]but-3-yn-1-ol is sourced from PubChem (CID 64738050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).