1-[(E)-2-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethenyl]cycloheptan-1-ol;1-[2-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethynyl]cycloheptan-1-ol

C56H74O4 — CID 158086708

IUPAC1-[(E)-2-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethenyl]cycloheptan-1-ol;1-[2-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethynyl]cycloheptan-1-ol
SMILESCCC(CC)(c1ccc(O)c(C)c1)c1ccc(/C=C/C2(O)CCCCCC2)c(C)c1.CCC(CC)(c1ccc(O)c(C)c1)c1ccc(C#CC2(O)CCCCCC2)c(C)c1
InChIInChI=1S/C28H38O2.C28H36O2/c2*1-5-28(6-2,25-13-14-26(29)22(4)20-25)24-12-11-23(21(3)19-24)15-18-27(30)16-9-7-8-10-17-27/h11-15,18-20,29-30H,5-10,16-17H2,1-4H3;11-14,19-20,29-30H,5-10,16-17H2,1-4H3/b18-15+;
InChIKeyFNPFZPXYQMMHAI-FLNCGGNMSA-N
MW811.20 g/mol
LogP13.77
Rot. Bonds10

About 1-[(E)-2-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethenyl]cycloheptan-1-ol;1-[2-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethynyl]cycloheptan-1-ol

1-[(E)-2-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethenyl]cycloheptan-1-ol;1-[2-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethynyl]cycloheptan-1-ol (PubChem CID 158086708) has the molecular formula C56H74O4 and a molecular weight of 811.20 g/mol. Its IUPAC name is 1-[(E)-2-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethenyl]cycloheptan-1-ol;1-[2-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethynyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[(E)-2-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethenyl]cycloheptan-1-ol;1-[2-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethynyl]cycloheptan-1-ol
PubChem CID158086708
Molecular FormulaC56H74O4
Molecular Weight811.20 g/mol
Exact Mass810.56
IUPAC Name1-[(E)-2-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethenyl]cycloheptan-1-ol;1-[2-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethynyl]cycloheptan-1-ol
SMILESCCC(CC)(c1ccc(O)c(C)c1)c1ccc(/C=C/C2(O)CCCCCC2)c(C)c1.CCC(CC)(c1ccc(O)c(C)c1)c1ccc(C#CC2(O)CCCCCC2)c(C)c1
InChIInChI=1S/C28H38O2.C28H36O2/c2*1-5-28(6-2,25-13-14-26(29)22(4)20-25)24-12-11-23(21(3)19-24)15-18-27(30)16-9-7-8-10-17-27/h11-15,18-20,29-30H,5-10,16-17H2,1-4H3;11-14,19-20,29-30H,5-10,16-17H2,1-4H3/b18-15+;
InChIKeyFNPFZPXYQMMHAI-FLNCGGNMSA-N
XLogP13.77
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.20
LogP ≤ 513.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(E)-2-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethenyl]cycloheptan-1-ol;1-[2-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethynyl]cycloheptan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethenyl]cycloheptan-1-ol;1-[2-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethynyl]cycloheptan-1-ol?
The IUPAC name of 1-[(E)-2-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethenyl]cycloheptan-1-ol;1-[2-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethynyl]cycloheptan-1-ol (CID 158086708) is 1-[(E)-2-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethenyl]cycloheptan-1-ol;1-[2-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethynyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[(E)-2-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethenyl]cycloheptan-1-ol;1-[2-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethynyl]cycloheptan-1-ol?
The canonical SMILES for 1-[(E)-2-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethenyl]cycloheptan-1-ol;1-[2-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethynyl]cycloheptan-1-ol is CCC(CC)(c1ccc(O)c(C)c1)c1ccc(/C=C/C2(O)CCCCCC2)c(C)c1.CCC(CC)(c1ccc(O)c(C)c1)c1ccc(C#CC2(O)CCCCCC2)c(C)c1.
What is the InChIKey of 1-[(E)-2-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethenyl]cycloheptan-1-ol;1-[2-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethynyl]cycloheptan-1-ol?
The InChIKey is FNPFZPXYQMMHAI-FLNCGGNMSA-N. The full InChI is InChI=1S/C28H38O2.C28H36O2/c2*1-5-28(6-2,25-13-14-26(29)22(4)20-25)24-12-11-23(21(3)19-24)15-18-27(30)16-9-7-8-10-17-27/h11-15,18-20,29-30H,5-10,16-17H2,1-4H3;11-14,19-20,29-30H,5-10,16-17H2,1-4H3/b18-15+;.
What are the key properties of 1-[(E)-2-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethenyl]cycloheptan-1-ol;1-[2-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethynyl]cycloheptan-1-ol?
1-[(E)-2-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethenyl]cycloheptan-1-ol;1-[2-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethynyl]cycloheptan-1-ol has a molecular weight of 811.20 g/mol, XLogP of 13.77, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethenyl]cycloheptan-1-ol;1-[2-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethynyl]cycloheptan-1-ol is sourced from PubChem (CID 158086708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).