4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol

C54H70O4 — CID 159442164

IUPAC4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol
SMILESCCC(CC)(c1ccc(O)c(C)c1)c1ccc(/C=C/C2(O)CCCCC2)c(C)c1.CCC(CC)(c1ccc(O)c(C)c1)c1ccc(C#CC2(O)CCCCC2)c(C)c1
InChIInChI=1S/C27H36O2.C27H34O2/c2*1-5-27(6-2,24-12-13-25(28)21(4)19-24)23-11-10-22(20(3)18-23)14-17-26(29)15-8-7-9-16-26/h10-14,17-19,28-29H,5-9,15-16H2,1-4H3;10-13,18-19,28-29H,5-9,15-16H2,1-4H3/b17-14+;
InChIKeyLSHQELZFQBQZKP-KLSJZZFUSA-N
MW783.15 g/mol
LogP12.99
Rot. Bonds10

About 4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol

4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol (PubChem CID 159442164) has the molecular formula C54H70O4 and a molecular weight of 783.15 g/mol. Its IUPAC name is 4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol.

Molecular Properties

Compound Name4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol
PubChem CID159442164
Molecular FormulaC54H70O4
Molecular Weight783.15 g/mol
Exact Mass782.53
IUPAC Name4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol
SMILESCCC(CC)(c1ccc(O)c(C)c1)c1ccc(/C=C/C2(O)CCCCC2)c(C)c1.CCC(CC)(c1ccc(O)c(C)c1)c1ccc(C#CC2(O)CCCCC2)c(C)c1
InChIInChI=1S/C27H36O2.C27H34O2/c2*1-5-27(6-2,24-12-13-25(28)21(4)19-24)23-11-10-22(20(3)18-23)14-17-26(29)15-8-7-9-16-26/h10-14,17-19,28-29H,5-9,15-16H2,1-4H3;10-13,18-19,28-29H,5-9,15-16H2,1-4H3/b17-14+;
InChIKeyLSHQELZFQBQZKP-KLSJZZFUSA-N
XLogP12.99
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.15
LogP ≤ 512.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-[(E)-2-[4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethenyl]cyclohexan-1-ol
CID 89288795
4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;(5S)-5-[[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 161364585
2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol
CID 57483416
1-[2-(2,4-dimethylphenyl)ethynyl]cyclopentan-1-ol
CID 130055948
2-[4-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid
CID 67064809
1-[2-[4-[3-[4-(5-ethyl-3-pyridinyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]ethenyl]cyclohexan-1-ol
CID 76718012
4-[3-[4-[3-hydroxy-3-(1-methylcyclopentyl)prop-1-ynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol
CID 58598293
2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid
CID 11294162
2-[4-chloro-2-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid
CID 67065009
1-[2-(2-methyl-4-propylphenyl)ethynyl]cyclohexan-1-ol
CID 143366321
6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid
CID 57483412

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol?
The IUPAC name of 4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol (CID 159442164) is 4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol.
What is the SMILES notation for 4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol?
The canonical SMILES for 4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol is CCC(CC)(c1ccc(O)c(C)c1)c1ccc(/C=C/C2(O)CCCCC2)c(C)c1.CCC(CC)(c1ccc(O)c(C)c1)c1ccc(C#CC2(O)CCCCC2)c(C)c1.
What is the InChIKey of 4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol?
The InChIKey is LSHQELZFQBQZKP-KLSJZZFUSA-N. The full InChI is InChI=1S/C27H36O2.C27H34O2/c2*1-5-27(6-2,24-12-13-25(28)21(4)19-24)23-11-10-22(20(3)18-23)14-17-26(29)15-8-7-9-16-26/h10-14,17-19,28-29H,5-9,15-16H2,1-4H3;10-13,18-19,28-29H,5-9,15-16H2,1-4H3/b17-14+;.
What are the key properties of 4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol?
4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol has a molecular weight of 783.15 g/mol, XLogP of 12.99, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol is sourced from PubChem (CID 159442164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).