octyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate

C29H48O3 — CID 19986842

IUPACoctyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCOC(=O)C1CCC(O)(c2ccc(CCCCCCCC)cc2)CC1
InChIInChI=1S/C29H48O3/c1-3-5-7-9-11-13-15-25-16-18-27(19-17-25)29(31)22-20-26(21-23-29)28(30)32-24-14-12-10-8-6-4-2/h16-19,26,31H,3-15,20-24H2,1-2H3
InChIKeyCHWWKWZJHKQBIR-UHFFFAOYSA-N
MW444.70 g/mol
LogP7.87
Rot. Bonds16

About octyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate

octyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate (PubChem CID 19986842) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is octyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameoctyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
PubChem CID19986842
Molecular FormulaC29H48O3
Molecular Weight444.70 g/mol
Exact Mass444.36
IUPAC Nameoctyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCOC(=O)C1CCC(O)(c2ccc(CCCCCCCC)cc2)CC1
InChIInChI=1S/C29H48O3/c1-3-5-7-9-11-13-15-25-16-18-27(19-17-25)29(31)22-20-26(21-23-29)28(30)32-24-14-12-10-8-6-4-2/h16-19,26,31H,3-15,20-24H2,1-2H3
InChIKeyCHWWKWZJHKQBIR-UHFFFAOYSA-N
XLogP7.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pentyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
CID 19986833
heptyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
CID 19986859
propyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986794
butyl 4-(4-butylphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986675
butyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate
CID 19986815
octyl 4-(4-butoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986764
octyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate
CID 19986786
hexyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate
CID 19986827
hexyl 4-(4-ethoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986643
hexyl 4-[4-(4-butoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate
CID 19986843
pentyl 4-hydroxy-4-(4-propoxyphenyl)cyclohexane-1-carboxylate
CID 19986707
4-hydroxy-4-(4-pentylphenyl)cyclohexane-1-carboxylic acid
CID 23181686

Frequently Asked Questions

What is the IUPAC name of octyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate?
The IUPAC name of octyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate (CID 19986842) is octyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for octyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate?
The canonical SMILES for octyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate is CCCCCCCCOC(=O)C1CCC(O)(c2ccc(CCCCCCCC)cc2)CC1.
What is the InChIKey of octyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate?
The InChIKey is CHWWKWZJHKQBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O3/c1-3-5-7-9-11-13-15-25-16-18-27(19-17-25)29(31)22-20-26(21-23-29)28(30)32-24-14-12-10-8-6-4-2/h16-19,26,31H,3-15,20-24H2,1-2H3.
What are the key properties of octyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate?
octyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate has a molecular weight of 444.70 g/mol, XLogP of 7.87, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 19986842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).