butyl 4-(4-butylphenyl)-4-hydroxycyclohexane-1-carboxylate

C21H32O3 — CID 19986675

IUPACbutyl 4-(4-butylphenyl)-4-hydroxycyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1CCC(O)(c2ccc(CCCC)cc2)CC1
InChIInChI=1S/C21H32O3/c1-3-5-7-17-8-10-19(11-9-17)21(23)14-12-18(13-15-21)20(22)24-16-6-4-2/h8-11,18,23H,3-7,12-16H2,1-2H3
InChIKeyOHASPCDLJOQEAQ-UHFFFAOYSA-N
MW332.48 g/mol
LogP4.75
Rot. Bonds8

About butyl 4-(4-butylphenyl)-4-hydroxycyclohexane-1-carboxylate

butyl 4-(4-butylphenyl)-4-hydroxycyclohexane-1-carboxylate (PubChem CID 19986675) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is butyl 4-(4-butylphenyl)-4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(4-butylphenyl)-4-hydroxycyclohexane-1-carboxylate
PubChem CID19986675
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Namebutyl 4-(4-butylphenyl)-4-hydroxycyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1CCC(O)(c2ccc(CCCC)cc2)CC1
InChIInChI=1S/C21H32O3/c1-3-5-7-17-8-10-19(11-9-17)21(23)14-12-18(13-15-21)20(22)24-16-6-4-2/h8-11,18,23H,3-7,12-16H2,1-2H3
InChIKeyOHASPCDLJOQEAQ-UHFFFAOYSA-N
XLogP4.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.75
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
octyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
CID 19986842
heptyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
CID 19986859
propyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986794
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
pentyl 4-hydroxy-4-(4-propoxyphenyl)cyclohexane-1-carboxylate
CID 19986707
hexyl 4-(4-ethoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986643
hexyl 4-[4-(4-butoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate
CID 19986843
methyl 4-hydroxy-4-(4-propylphenyl)cyclohexane-1-carboxylate
CID 19986751

Frequently Asked Questions

What is the IUPAC name of butyl 4-(4-butylphenyl)-4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of butyl 4-(4-butylphenyl)-4-hydroxycyclohexane-1-carboxylate (CID 19986675) is butyl 4-(4-butylphenyl)-4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for butyl 4-(4-butylphenyl)-4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for butyl 4-(4-butylphenyl)-4-hydroxycyclohexane-1-carboxylate is CCCCOC(=O)C1CCC(O)(c2ccc(CCCC)cc2)CC1.
What is the InChIKey of butyl 4-(4-butylphenyl)-4-hydroxycyclohexane-1-carboxylate?
The InChIKey is OHASPCDLJOQEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-3-5-7-17-8-10-19(11-9-17)21(23)14-12-18(13-15-21)20(22)24-16-6-4-2/h8-11,18,23H,3-7,12-16H2,1-2H3.
What are the key properties of butyl 4-(4-butylphenyl)-4-hydroxycyclohexane-1-carboxylate?
butyl 4-(4-butylphenyl)-4-hydroxycyclohexane-1-carboxylate has a molecular weight of 332.48 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(4-butylphenyl)-4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 19986675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).