[4-[4-(4-octylcyclohexyl)phenyl]phenyl] acetate

C28H38O2 — CID 20539279

IUPAC[4-[4-(4-octylcyclohexyl)phenyl]phenyl] acetate
SMILESCCCCCCCCC1CCC(c2ccc(-c3ccc(OC(C)=O)cc3)cc2)CC1
InChIInChI=1S/C28H38O2/c1-3-4-5-6-7-8-9-23-10-12-24(13-11-23)25-14-16-26(17-15-25)27-18-20-28(21-19-27)30-22(2)29/h14-21,23-24H,3-13H2,1-2H3
InChIKeyPUTKFTKRBDBQLQ-UHFFFAOYSA-N
MW406.61 g/mol
LogP8.30
Rot. Bonds10

About [4-[4-(4-octylcyclohexyl)phenyl]phenyl] acetate

[4-[4-(4-octylcyclohexyl)phenyl]phenyl] acetate (PubChem CID 20539279) has the molecular formula C28H38O2 and a molecular weight of 406.61 g/mol. Its IUPAC name is [4-[4-(4-octylcyclohexyl)phenyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[4-(4-octylcyclohexyl)phenyl]phenyl] acetate
PubChem CID20539279
Molecular FormulaC28H38O2
Molecular Weight406.61 g/mol
Exact Mass406.29
IUPAC Name[4-[4-(4-octylcyclohexyl)phenyl]phenyl] acetate
SMILESCCCCCCCCC1CCC(c2ccc(-c3ccc(OC(C)=O)cc3)cc2)CC1
InChIInChI=1S/C28H38O2/c1-3-4-5-6-7-8-9-23-10-12-24(13-11-23)25-14-16-26(17-15-25)27-18-20-28(21-19-27)30-22(2)29/h14-21,23-24H,3-13H2,1-2H3
InChIKeyPUTKFTKRBDBQLQ-UHFFFAOYSA-N
XLogP8.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-methoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539339
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876
1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136
1-ethoxy-4-[4-(4-undecylcyclohexyl)phenyl]benzene
CID 20539346
[4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]phenyl] acetate
CID 20539097
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
[4-(4-ethylcyclohexyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 23334605

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-octylcyclohexyl)phenyl]phenyl] acetate?
The IUPAC name of [4-[4-(4-octylcyclohexyl)phenyl]phenyl] acetate (CID 20539279) is [4-[4-(4-octylcyclohexyl)phenyl]phenyl] acetate.
What is the SMILES notation for [4-[4-(4-octylcyclohexyl)phenyl]phenyl] acetate?
The canonical SMILES for [4-[4-(4-octylcyclohexyl)phenyl]phenyl] acetate is CCCCCCCCC1CCC(c2ccc(-c3ccc(OC(C)=O)cc3)cc2)CC1.
What is the InChIKey of [4-[4-(4-octylcyclohexyl)phenyl]phenyl] acetate?
The InChIKey is PUTKFTKRBDBQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O2/c1-3-4-5-6-7-8-9-23-10-12-24(13-11-23)25-14-16-26(17-15-25)27-18-20-28(21-19-27)30-22(2)29/h14-21,23-24H,3-13H2,1-2H3.
What are the key properties of [4-[4-(4-octylcyclohexyl)phenyl]phenyl] acetate?
[4-[4-(4-octylcyclohexyl)phenyl]phenyl] acetate has a molecular weight of 406.61 g/mol, XLogP of 8.30, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-octylcyclohexyl)phenyl]phenyl] acetate is sourced from PubChem (CID 20539279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).