[4-[1-[4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate

C35H42O5 — CID 58760893

IUPAC[4-[1-[4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C2(c3ccc(OC(=O)Oc4ccc(C(C)(C)CC(C)(C)C)cc4)cc3)CCCCC2)cc1
InChIInChI=1S/C35H42O5/c1-25(36)38-29-18-12-27(13-19-29)35(22-8-7-9-23-35)28-14-20-31(21-15-28)40-32(37)39-30-16-10-26(11-17-30)34(5,6)24-33(2,3)4/h10-21H,7-9,22-24H2,1-6H3
InChIKeyDWHBVWXDEQJMBE-UHFFFAOYSA-N
MW542.72 g/mol
LogP9.15
Rot. Bonds7

About [4-[1-[4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate

[4-[1-[4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate (PubChem CID 58760893) has the molecular formula C35H42O5 and a molecular weight of 542.72 g/mol. Its IUPAC name is [4-[1-[4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[1-[4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
PubChem CID58760893
Molecular FormulaC35H42O5
Molecular Weight542.72 g/mol
Exact Mass542.30
IUPAC Name[4-[1-[4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C2(c3ccc(OC(=O)Oc4ccc(C(C)(C)CC(C)(C)C)cc4)cc3)CCCCC2)cc1
InChIInChI=1S/C35H42O5/c1-25(36)38-29-18-12-27(13-19-29)35(22-8-7-9-23-35)28-14-20-31(21-15-28)40-32(37)39-30-16-10-26(11-17-30)34(5,6)24-33(2,3)4/h10-21H,7-9,22-24H2,1-6H3
InChIKeyDWHBVWXDEQJMBE-UHFFFAOYSA-N
XLogP9.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.72
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-(4-methoxyphenyl)cyclopentyl]phenyl] acetate;tungsten
CID 160932585
[4-[1-(4-methoxyphenyl)cyclopentyl]phenyl] acetate
CID 22899845
[4-[1-[4-(4-acetyloxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-acetyloxybenzoate
CID 142729677
[4-[1-[4-[4-[2-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propan-2-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
CID 23561489
[4-[1-(4-methoxyphenyl)cyclohexyl]phenyl] acetate;[4-[2-(4-methoxyphenyl)pentadecan-2-yl]phenyl] acetate
CID 91405269
[4-[1-(4-methoxyphenyl)cyclobutyl]phenyl] acetate
CID 90310480
[4-[1-[4-(3-oxobutanoyloxy)phenyl]cycloheptyl]phenyl] 3-oxobutanoate
CID 139704599
[4-[1-[4-[4-[2-(4-methoxyphenyl)-5-(3-trihydroxysilylpropylcarbamoyloxy)pentan-2-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
CID 91379114
[4-[1-[4-[4-[(E)-1-(4-methoxyphenyl)-2-phenylethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
CID 20709036
[3-acetyloxy-5-[4-[1-[4-[2-chloro-4-(3-chloro-4-methoxyphenoxy)phenoxy]carbonyloxyphenyl]cyclohexyl]phenoxy]carbonyloxyphenyl] acetate
CID 59027758
[4-[14-(4-methoxyphenyl)heptacosan-14-yl]phenyl] 2-[4-[1-(4-acetyloxyphenyl)cyclohexyl]phenoxy]-2-methylpropanoate
CID 23405274
[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate
CID 71672718

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate?
The IUPAC name of [4-[1-[4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate (CID 58760893) is [4-[1-[4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate.
What is the SMILES notation for [4-[1-[4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate?
The canonical SMILES for [4-[1-[4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate is CC(=O)Oc1ccc(C2(c3ccc(OC(=O)Oc4ccc(C(C)(C)CC(C)(C)C)cc4)cc3)CCCCC2)cc1.
What is the InChIKey of [4-[1-[4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate?
The InChIKey is DWHBVWXDEQJMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42O5/c1-25(36)38-29-18-12-27(13-19-29)35(22-8-7-9-23-35)28-14-20-31(21-15-28)40-32(37)39-30-16-10-26(11-17-30)34(5,6)24-33(2,3)4/h10-21H,7-9,22-24H2,1-6H3.
What are the key properties of [4-[1-[4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate?
[4-[1-[4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate has a molecular weight of 542.72 g/mol, XLogP of 9.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate is sourced from PubChem (CID 58760893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).