[4-[1-(4-hydroxyphenyl)cyclohexyl]phenyl] hexadecanoate

C34H50O3 — CID 71326288

IUPAC[4-[1-(4-hydroxyphenyl)cyclohexyl]phenyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1
InChIInChI=1S/C34H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-33(36)37-32-25-21-30(22-26-32)34(27-16-14-17-28-34)29-19-23-31(35)24-20-29/h19-26,35H,2-18,27-28H2,1H3
InChIKeyLHGPEUCIIKAUIR-UHFFFAOYSA-N
MW506.77 g/mol
LogP10.03
Rot. Bonds17

About [4-[1-(4-hydroxyphenyl)cyclohexyl]phenyl] hexadecanoate

[4-[1-(4-hydroxyphenyl)cyclohexyl]phenyl] hexadecanoate (PubChem CID 71326288) has the molecular formula C34H50O3 and a molecular weight of 506.77 g/mol. Its IUPAC name is [4-[1-(4-hydroxyphenyl)cyclohexyl]phenyl] hexadecanoate.

Molecular Properties

Compound Name[4-[1-(4-hydroxyphenyl)cyclohexyl]phenyl] hexadecanoate
PubChem CID71326288
Molecular FormulaC34H50O3
Molecular Weight506.77 g/mol
Exact Mass506.38
IUPAC Name[4-[1-(4-hydroxyphenyl)cyclohexyl]phenyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1
InChIInChI=1S/C34H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-33(36)37-32-25-21-30(22-26-32)34(27-16-14-17-28-34)29-19-23-31(35)24-20-29/h19-26,35H,2-18,27-28H2,1H3
InChIKeyLHGPEUCIIKAUIR-UHFFFAOYSA-N
XLogP10.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.77
LogP ≤ 510.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-hydroxyphenyl)sulfonylphenyl] decanoate
CID 23320388
(4-formylphenyl) octanoate;4-hydroxybenzaldehyde
CID 161257704
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] tetradecanoate
CID 71326283
bis(4-hydroxyphenyl) hexanedioate
CID 66769037
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
[4-[1-[4-(3-oxobutanoyloxy)phenyl]cycloheptyl]phenyl] 3-oxobutanoate
CID 139704599
[4-[2-methyl-4-(1-pentylcyclohexyl)phenyl]phenyl] octanoate
CID 57203348
(4-aminophenyl) hexadecanoate
CID 12781238
phenyl triacontanoate
CID 54018873
phenyl tridecanoate
CID 54389784
phenyl hexapentacontanoate
CID 139682998

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-hydroxyphenyl)cyclohexyl]phenyl] hexadecanoate?
The IUPAC name of [4-[1-(4-hydroxyphenyl)cyclohexyl]phenyl] hexadecanoate (CID 71326288) is [4-[1-(4-hydroxyphenyl)cyclohexyl]phenyl] hexadecanoate.
What is the SMILES notation for [4-[1-(4-hydroxyphenyl)cyclohexyl]phenyl] hexadecanoate?
The canonical SMILES for [4-[1-(4-hydroxyphenyl)cyclohexyl]phenyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1.
What is the InChIKey of [4-[1-(4-hydroxyphenyl)cyclohexyl]phenyl] hexadecanoate?
The InChIKey is LHGPEUCIIKAUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-33(36)37-32-25-21-30(22-26-32)34(27-16-14-17-28-34)29-19-23-31(35)24-20-29/h19-26,35H,2-18,27-28H2,1H3.
What are the key properties of [4-[1-(4-hydroxyphenyl)cyclohexyl]phenyl] hexadecanoate?
[4-[1-(4-hydroxyphenyl)cyclohexyl]phenyl] hexadecanoate has a molecular weight of 506.77 g/mol, XLogP of 10.03, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-hydroxyphenyl)cyclohexyl]phenyl] hexadecanoate is sourced from PubChem (CID 71326288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).