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

C29H48O4 — CID 19986786

IUPACoctyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCOC(=O)C1CCC(O)(c2ccc(OCCCCCCCC)cc2)CC1
InChIInChI=1S/C29H48O4/c1-3-5-7-9-11-13-23-32-27-17-15-26(16-18-27)29(31)21-19-25(20-22-29)28(30)33-24-14-12-10-8-6-4-2/h15-18,25,31H,3-14,19-24H2,1-2H3
InChIKeyMTYIQPOHVYUZQG-UHFFFAOYSA-N
MW460.70 g/mol
LogP7.71
Rot. Bonds17

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

octyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate (PubChem CID 19986786) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is octyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameoctyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate
PubChem CID19986786
Molecular FormulaC29H48O4
Molecular Weight460.70 g/mol
Exact Mass460.36
IUPAC Nameoctyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCOC(=O)C1CCC(O)(c2ccc(OCCCCCCCC)cc2)CC1
InChIInChI=1S/C29H48O4/c1-3-5-7-9-11-13-23-32-27-17-15-26(16-18-27)29(31)21-19-25(20-22-29)28(30)33-24-14-12-10-8-6-4-2/h15-18,25,31H,3-14,19-24H2,1-2H3
InChIKeyMTYIQPOHVYUZQG-UHFFFAOYSA-N
XLogP7.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze octyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate 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

hexyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate
CID 19986827
butyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate
CID 19986815
octyl 4-(4-butoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986764
hexyl 4-[4-(4-butoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate
CID 19986843
pentyl 4-hydroxy-4-(4-propoxyphenyl)cyclohexane-1-carboxylate
CID 19986707
hexyl 4-(4-ethoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986643
ethyl 4-(4-heptoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986715
propyl 4-[4-(4-heptoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate
CID 19986652
pentyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
CID 19986833
heptyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
CID 19986859
octyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
CID 19986842
butyl 4-(4-butylphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986675

Frequently Asked Questions

What is the IUPAC name of octyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate?
The IUPAC name of octyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate (CID 19986786) is octyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for octyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate?
The canonical SMILES for octyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate is CCCCCCCCOC(=O)C1CCC(O)(c2ccc(OCCCCCCCC)cc2)CC1.
What is the InChIKey of octyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate?
The InChIKey is MTYIQPOHVYUZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O4/c1-3-5-7-9-11-13-23-32-27-17-15-26(16-18-27)29(31)21-19-25(20-22-29)28(30)33-24-14-12-10-8-6-4-2/h15-18,25,31H,3-14,19-24H2,1-2H3.
What are the key properties of octyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate?
octyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate has a molecular weight of 460.70 g/mol, XLogP of 7.71, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 19986786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).