hexyl 4-[4-(4-butoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate

C29H40O4 — CID 19986843

IUPAChexyl 4-[4-(4-butoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate
SMILESCCCCCCOC(=O)C1CCC(O)(c2ccc(-c3ccc(OCCCC)cc3)cc2)CC1
InChIInChI=1S/C29H40O4/c1-3-5-7-8-22-33-28(30)25-17-19-29(31,20-18-25)26-13-9-23(10-14-26)24-11-15-27(16-12-24)32-21-6-4-2/h9-16,25,31H,3-8,17-22H2,1-2H3
InChIKeyQKKUIQLDNXJUSQ-UHFFFAOYSA-N
MW452.64 g/mol
LogP7.03
Rot. Bonds12

About hexyl 4-[4-(4-butoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate

hexyl 4-[4-(4-butoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate (PubChem CID 19986843) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is hexyl 4-[4-(4-butoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namehexyl 4-[4-(4-butoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate
PubChem CID19986843
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Namehexyl 4-[4-(4-butoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate
SMILESCCCCCCOC(=O)C1CCC(O)(c2ccc(-c3ccc(OCCCC)cc3)cc2)CC1
InChIInChI=1S/C29H40O4/c1-3-5-7-8-22-33-28(30)25-17-19-29(31,20-18-25)26-13-9-23(10-14-26)24-11-15-27(16-12-24)32-21-6-4-2/h9-16,25,31H,3-8,17-22H2,1-2H3
InChIKeyQKKUIQLDNXJUSQ-UHFFFAOYSA-N
XLogP7.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze hexyl 4-[4-(4-butoxyphenyl)phenyl]-4-hydroxycyclohexane-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

propyl 4-[4-(4-heptoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate
CID 19986652
octyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate
CID 19986786
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
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
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
[4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxycyclohexyl] hexyl carbonate
CID 70403902

Frequently Asked Questions

What is the IUPAC name of hexyl 4-[4-(4-butoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of hexyl 4-[4-(4-butoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate (CID 19986843) is hexyl 4-[4-(4-butoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for hexyl 4-[4-(4-butoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for hexyl 4-[4-(4-butoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate is CCCCCCOC(=O)C1CCC(O)(c2ccc(-c3ccc(OCCCC)cc3)cc2)CC1.
What is the InChIKey of hexyl 4-[4-(4-butoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate?
The InChIKey is QKKUIQLDNXJUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O4/c1-3-5-7-8-22-33-28(30)25-17-19-29(31,20-18-25)26-13-9-23(10-14-26)24-11-15-27(16-12-24)32-21-6-4-2/h9-16,25,31H,3-8,17-22H2,1-2H3.
What are the key properties of hexyl 4-[4-(4-butoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate?
hexyl 4-[4-(4-butoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate has a molecular weight of 452.64 g/mol, XLogP of 7.03, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-[4-(4-butoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 19986843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).