propyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate

C22H34O3 — CID 19986794

IUPACpropyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate
SMILESCCCCCCc1ccc(C2(O)CCC(C(=O)OCCC)CC2)cc1
InChIInChI=1S/C22H34O3/c1-3-5-6-7-8-18-9-11-20(12-10-18)22(24)15-13-19(14-16-22)21(23)25-17-4-2/h9-12,19,24H,3-8,13-17H2,1-2H3
InChIKeyVJABSHVDTVOVGE-UHFFFAOYSA-N
MW346.51 g/mol
LogP5.14
Rot. Bonds9

About propyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate

propyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate (PubChem CID 19986794) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is propyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namepropyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate
PubChem CID19986794
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Namepropyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate
SMILESCCCCCCc1ccc(C2(O)CCC(C(=O)OCCC)CC2)cc1
InChIInChI=1S/C22H34O3/c1-3-5-6-7-8-18-9-11-20(12-10-18)22(24)15-13-19(14-16-22)21(23)25-17-4-2/h9-12,19,24H,3-8,13-17H2,1-2H3
InChIKeyVJABSHVDTVOVGE-UHFFFAOYSA-N
XLogP5.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.14
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
butyl 4-(4-butylphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986675
propyl 4-[4-(4-heptoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate
CID 19986652
4-hydroxy-4-(4-pentylphenyl)cyclohexane-1-carboxylic acid
CID 23181686
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

Frequently Asked Questions

What is the IUPAC name of propyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of propyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate (CID 19986794) is propyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for propyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for propyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate is CCCCCCc1ccc(C2(O)CCC(C(=O)OCCC)CC2)cc1.
What is the InChIKey of propyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate?
The InChIKey is VJABSHVDTVOVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3/c1-3-5-6-7-8-18-9-11-20(12-10-18)22(24)15-13-19(14-16-22)21(23)25-17-4-2/h9-12,19,24H,3-8,13-17H2,1-2H3.
What are the key properties of propyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate?
propyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate has a molecular weight of 346.51 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 19986794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).