octyl 4-(4-butoxyphenyl)-4-hydroxycyclohexane-1-carboxylate

C25H40O4 — CID 19986764

IUPACoctyl 4-(4-butoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
SMILESCCCCCCCCOC(=O)C1CCC(O)(c2ccc(OCCCC)cc2)CC1
InChIInChI=1S/C25H40O4/c1-3-5-7-8-9-10-20-29-24(26)21-15-17-25(27,18-16-21)22-11-13-23(14-12-22)28-19-6-4-2/h11-14,21,27H,3-10,15-20H2,1-2H3
InChIKeyLBZONOPHJZZWGC-UHFFFAOYSA-N
MW404.59 g/mol
LogP6.15
Rot. Bonds13

About octyl 4-(4-butoxyphenyl)-4-hydroxycyclohexane-1-carboxylate

octyl 4-(4-butoxyphenyl)-4-hydroxycyclohexane-1-carboxylate (PubChem CID 19986764) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is octyl 4-(4-butoxyphenyl)-4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameoctyl 4-(4-butoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
PubChem CID19986764
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Nameoctyl 4-(4-butoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
SMILESCCCCCCCCOC(=O)C1CCC(O)(c2ccc(OCCCC)cc2)CC1
InChIInChI=1S/C25H40O4/c1-3-5-7-8-9-10-20-29-24(26)21-15-17-25(27,18-16-21)22-11-13-23(14-12-22)28-19-6-4-2/h11-14,21,27H,3-10,15-20H2,1-2H3
InChIKeyLBZONOPHJZZWGC-UHFFFAOYSA-N
XLogP6.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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-(4-butoxyphenyl)-4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of octyl 4-(4-butoxyphenyl)-4-hydroxycyclohexane-1-carboxylate (CID 19986764) is octyl 4-(4-butoxyphenyl)-4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for octyl 4-(4-butoxyphenyl)-4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for octyl 4-(4-butoxyphenyl)-4-hydroxycyclohexane-1-carboxylate is CCCCCCCCOC(=O)C1CCC(O)(c2ccc(OCCCC)cc2)CC1.
What is the InChIKey of octyl 4-(4-butoxyphenyl)-4-hydroxycyclohexane-1-carboxylate?
The InChIKey is LBZONOPHJZZWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4/c1-3-5-7-8-9-10-20-29-24(26)21-15-17-25(27,18-16-21)22-11-13-23(14-12-22)28-19-6-4-2/h11-14,21,27H,3-10,15-20H2,1-2H3.
What are the key properties of octyl 4-(4-butoxyphenyl)-4-hydroxycyclohexane-1-carboxylate?
octyl 4-(4-butoxyphenyl)-4-hydroxycyclohexane-1-carboxylate has a molecular weight of 404.59 g/mol, XLogP of 6.15, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-(4-butoxyphenyl)-4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 19986764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).