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

C27H44O4 — CID 19986827

IUPAChexyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCOc1ccc(C2(O)CCC(C(=O)OCCCCCC)CC2)cc1
InChIInChI=1S/C27H44O4/c1-3-5-7-9-10-12-21-30-25-15-13-24(14-16-25)27(29)19-17-23(18-20-27)26(28)31-22-11-8-6-4-2/h13-16,23,29H,3-12,17-22H2,1-2H3
InChIKeyIGKVSPUZRZSDMP-UHFFFAOYSA-N
MW432.65 g/mol
LogP6.93
Rot. Bonds15

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

hexyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate (PubChem CID 19986827) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is hexyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namehexyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate
PubChem CID19986827
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Namehexyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCOc1ccc(C2(O)CCC(C(=O)OCCCCCC)CC2)cc1
InChIInChI=1S/C27H44O4/c1-3-5-7-9-10-12-21-30-25-15-13-24(14-16-25)27(29)19-17-23(18-20-27)26(28)31-22-11-8-6-4-2/h13-16,23,29H,3-12,17-22H2,1-2H3
InChIKeyIGKVSPUZRZSDMP-UHFFFAOYSA-N
XLogP6.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 56.93
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
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 hexyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate?
The IUPAC name of hexyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate (CID 19986827) is hexyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for hexyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate?
The canonical SMILES for hexyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate is CCCCCCCCOc1ccc(C2(O)CCC(C(=O)OCCCCCC)CC2)cc1.
What is the InChIKey of hexyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate?
The InChIKey is IGKVSPUZRZSDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O4/c1-3-5-7-9-10-12-21-30-25-15-13-24(14-16-25)27(29)19-17-23(18-20-27)26(28)31-22-11-8-6-4-2/h13-16,23,29H,3-12,17-22H2,1-2H3.
What are the key properties of hexyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate?
hexyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate has a molecular weight of 432.65 g/mol, XLogP of 6.93, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 19986827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).