4-[3-[4-[3-hydroxy-3-(1-methylcyclopentyl)prop-1-ynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol

C28H36O2 — CID 58598293

IUPAC4-[3-[4-[3-hydroxy-3-(1-methylcyclopentyl)prop-1-ynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol
SMILESCCC(CC)(c1ccc(O)c(C)c1)c1ccc(C#CC(O)C2(C)CCCC2)c(C)c1
InChIInChI=1S/C28H36O2/c1-6-28(7-2,24-13-14-25(29)21(4)19-24)23-12-10-22(20(3)18-23)11-15-26(30)27(5)16-8-9-17-27/h10,12-14,18-19,26,29-30H,6-9,16-17H2,1-5H3
InChIKeyYGENIQVUXIUZBC-UHFFFAOYSA-N
MW404.59 g/mol
LogP6.41
Rot. Bonds5

About 4-[3-[4-[3-hydroxy-3-(1-methylcyclopentyl)prop-1-ynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol

4-[3-[4-[3-hydroxy-3-(1-methylcyclopentyl)prop-1-ynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol (PubChem CID 58598293) has the molecular formula C28H36O2 and a molecular weight of 404.59 g/mol. Its IUPAC name is 4-[3-[4-[3-hydroxy-3-(1-methylcyclopentyl)prop-1-ynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol.

Molecular Properties

Compound Name4-[3-[4-[3-hydroxy-3-(1-methylcyclopentyl)prop-1-ynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol
PubChem CID58598293
Molecular FormulaC28H36O2
Molecular Weight404.59 g/mol
Exact Mass404.27
IUPAC Name4-[3-[4-[3-hydroxy-3-(1-methylcyclopentyl)prop-1-ynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol
SMILESCCC(CC)(c1ccc(O)c(C)c1)c1ccc(C#CC(O)C2(C)CCCC2)c(C)c1
InChIInChI=1S/C28H36O2/c1-6-28(7-2,24-13-14-25(29)21(4)19-24)23-12-10-22(20(3)18-23)11-15-26(30)27(5)16-8-9-17-27/h10,12-14,18-19,26,29-30H,6-9,16-17H2,1-5H3
InChIKeyYGENIQVUXIUZBC-UHFFFAOYSA-N
XLogP6.41
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 56.41
H-Bond Donors ≤ 52
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-[3-[4-[3-hydroxy-3-(1-methylcyclopentyl)prop-1-ynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol?
The IUPAC name of 4-[3-[4-[3-hydroxy-3-(1-methylcyclopentyl)prop-1-ynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol (CID 58598293) is 4-[3-[4-[3-hydroxy-3-(1-methylcyclopentyl)prop-1-ynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol.
What is the SMILES notation for 4-[3-[4-[3-hydroxy-3-(1-methylcyclopentyl)prop-1-ynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol?
The canonical SMILES for 4-[3-[4-[3-hydroxy-3-(1-methylcyclopentyl)prop-1-ynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol is CCC(CC)(c1ccc(O)c(C)c1)c1ccc(C#CC(O)C2(C)CCCC2)c(C)c1.
What is the InChIKey of 4-[3-[4-[3-hydroxy-3-(1-methylcyclopentyl)prop-1-ynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol?
The InChIKey is YGENIQVUXIUZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O2/c1-6-28(7-2,24-13-14-25(29)21(4)19-24)23-12-10-22(20(3)18-23)11-15-26(30)27(5)16-8-9-17-27/h10,12-14,18-19,26,29-30H,6-9,16-17H2,1-5H3.
What are the key properties of 4-[3-[4-[3-hydroxy-3-(1-methylcyclopentyl)prop-1-ynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol?
4-[3-[4-[3-hydroxy-3-(1-methylcyclopentyl)prop-1-ynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol has a molecular weight of 404.59 g/mol, XLogP of 6.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[3-hydroxy-3-(1-methylcyclopentyl)prop-1-ynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol is sourced from PubChem (CID 58598293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).