[4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] acetate;[4-[2-(4-methoxyphenyl)pentadecan-2-yl]phenyl] acetate

C51H68O6 — CID 91405269

IUPAC[4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] acetate;[4-[2-(4-methoxyphenyl)pentadecan-2-yl]phenyl] acetate
SMILESCCCCCCCCCCCCCC(C)(c1ccc(OC)cc1)c1ccc(OC(C)=O)cc1.COc1ccc(C2(c3ccc(OC(C)=O)cc3)CCCCC2)cc1
InChIInChI=1S/C30H44O3.C21H24O3/c1-5-6-7-8-9-10-11-12-13-14-15-24-30(3,26-16-20-28(32-4)21-17-26)27-18-22-29(23-19-27)33-25(2)31;1-16(22)24-20-12-8-18(9-13-20)21(14-4-3-5-15-21)17-6-10-19(23-2)11-7-17/h16-23H,5-15,24H2,1-4H3;6-13H,3-5,14-15H2,1-2H3
InChIKeyPLEHZTWIXPFEOU-UHFFFAOYSA-N
MW777.10 g/mol
LogP13.50
Rot. Bonds20

About [4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] acetate;[4-[2-(4-methoxyphenyl)pentadecan-2-yl]phenyl] acetate

[4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] acetate;[4-[2-(4-methoxyphenyl)pentadecan-2-yl]phenyl] acetate (PubChem CID 91405269) has the molecular formula C51H68O6 and a molecular weight of 777.10 g/mol. Its IUPAC name is [4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] acetate;[4-[2-(4-methoxyphenyl)pentadecan-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] acetate;[4-[2-(4-methoxyphenyl)pentadecan-2-yl]phenyl] acetate
PubChem CID91405269
Molecular FormulaC51H68O6
Molecular Weight777.10 g/mol
Exact Mass776.50
IUPAC Name[4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] acetate;[4-[2-(4-methoxyphenyl)pentadecan-2-yl]phenyl] acetate
SMILESCCCCCCCCCCCCCC(C)(c1ccc(OC)cc1)c1ccc(OC(C)=O)cc1.COc1ccc(C2(c3ccc(OC(C)=O)cc3)CCCCC2)cc1
InChIInChI=1S/C30H44O3.C21H24O3/c1-5-6-7-8-9-10-11-12-13-14-15-24-30(3,26-16-20-28(32-4)21-17-26)27-18-22-29(23-19-27)33-25(2)31;1-16(22)24-20-12-8-18(9-13-20)21(14-4-3-5-15-21)17-6-10-19(23-2)11-7-17/h16-23H,5-15,24H2,1-4H3;6-13H,3-5,14-15H2,1-2H3
InChIKeyPLEHZTWIXPFEOU-UHFFFAOYSA-N
XLogP13.50
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.10
LogP ≤ 513.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] acetate;[4-[2-(4-methoxyphenyl)pentadecan-2-yl]phenyl] acetate with MolForge

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Related Compounds

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[4-[1-(4-methoxyphenyl)cyclopentyl]phenyl] acetate;tungsten
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[4-[1-(4-hydroxyphenyl)cyclohexyl]phenyl] hexadecanoate
CID 71326288
[4-[2-(4-acetyloxyphenyl)-5-hydroxypentan-2-yl]phenyl] 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate
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[4-[1-[4-(4-acetyloxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-acetyloxybenzoate
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Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] acetate;[4-[2-(4-methoxyphenyl)pentadecan-2-yl]phenyl] acetate?
The IUPAC name of [4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] acetate;[4-[2-(4-methoxyphenyl)pentadecan-2-yl]phenyl] acetate (CID 91405269) is [4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] acetate;[4-[2-(4-methoxyphenyl)pentadecan-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] acetate;[4-[2-(4-methoxyphenyl)pentadecan-2-yl]phenyl] acetate?
The canonical SMILES for [4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] acetate;[4-[2-(4-methoxyphenyl)pentadecan-2-yl]phenyl] acetate is CCCCCCCCCCCCCC(C)(c1ccc(OC)cc1)c1ccc(OC(C)=O)cc1.COc1ccc(C2(c3ccc(OC(C)=O)cc3)CCCCC2)cc1.
What is the InChIKey of [4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] acetate;[4-[2-(4-methoxyphenyl)pentadecan-2-yl]phenyl] acetate?
The InChIKey is PLEHZTWIXPFEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O3.C21H24O3/c1-5-6-7-8-9-10-11-12-13-14-15-24-30(3,26-16-20-28(32-4)21-17-26)27-18-22-29(23-19-27)33-25(2)31;1-16(22)24-20-12-8-18(9-13-20)21(14-4-3-5-15-21)17-6-10-19(23-2)11-7-17/h16-23H,5-15,24H2,1-4H3;6-13H,3-5,14-15H2,1-2H3.
What are the key properties of [4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] acetate;[4-[2-(4-methoxyphenyl)pentadecan-2-yl]phenyl] acetate?
[4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] acetate;[4-[2-(4-methoxyphenyl)pentadecan-2-yl]phenyl] acetate has a molecular weight of 777.10 g/mol, XLogP of 13.50, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] acetate;[4-[2-(4-methoxyphenyl)pentadecan-2-yl]phenyl] acetate is sourced from PubChem (CID 91405269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).