2-acetyloxyethyl acetate;[4-[1-(4-acetyloxyphenyl)cyclohexyl]phenyl] acetate;[4-[1-(4-acetyloxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] acetate;methoxymethane;1,1,1-trifluoro-2,2-dimethylpropane

C60H79F3O13 — CID 159274695

IUPAC2-acetyloxyethyl acetate;[4-[1-(4-acetyloxyphenyl)cyclohexyl]phenyl] acetate;[4-[1-(4-acetyloxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] acetate;methoxymethane;1,1,1-trifluoro-2,2-dimethylpropane
SMILESCC(=O)OCCOC(C)=O.CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)CC(C)CC(C)(C)C2)cc1.CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)CCCCC2)cc1.CC(C)(C)C(F)(F)F.COC
InChIInChI=1S/C25H30O4.C22H24O4.C6H10O4.C5H9F3.C2H6O/c1-17-14-24(4,5)16-25(15-17,20-6-10-22(11-7-20)28-18(2)26)21-8-12-23(13-9-21)29-19(3)27;1-16(23)25-20-10-6-18(7-11-20)22(14-4-3-5-15-22)19-8-12-21(13-9-19)26-17(2)24;1-5(7)9-3-4-10-6(2)8;1-4(2,3)5(6,7)8;1-3-2/h6-13,17H,14-16H2,1-5H3;6-13H,3-5,14-15H2,1-2H3;3-4H2,1-2H3;1-3H3;1-2H3
InChIKeyKYDQSGRXXXOOSJ-UHFFFAOYSA-N
MW1065.27 g/mol
LogP13.43
Rot. Bonds11

About 2-acetyloxyethyl acetate;[4-[1-(4-acetyloxyphenyl)cyclohexyl]phenyl] acetate;[4-[1-(4-acetyloxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] acetate;methoxymethane;1,1,1-trifluoro-2,2-dimethylpropane

2-acetyloxyethyl acetate;[4-[1-(4-acetyloxyphenyl)cyclohexyl]phenyl] acetate;[4-[1-(4-acetyloxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] acetate;methoxymethane;1,1,1-trifluoro-2,2-dimethylpropane (PubChem CID 159274695) has the molecular formula C60H79F3O13 and a molecular weight of 1065.27 g/mol. Its IUPAC name is 2-acetyloxyethyl acetate;[4-[1-(4-acetyloxyphenyl)cyclohexyl]phenyl] acetate;[4-[1-(4-acetyloxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] acetate;methoxymethane;1,1,1-trifluoro-2,2-dimethylpropane.

Molecular Properties

Compound Name2-acetyloxyethyl acetate;[4-[1-(4-acetyloxyphenyl)cyclohexyl]phenyl] acetate;[4-[1-(4-acetyloxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] acetate;methoxymethane;1,1,1-trifluoro-2,2-dimethylpropane
PubChem CID159274695
Molecular FormulaC60H79F3O13
Molecular Weight1065.27 g/mol
Exact Mass1064.55
IUPAC Name2-acetyloxyethyl acetate;[4-[1-(4-acetyloxyphenyl)cyclohexyl]phenyl] acetate;[4-[1-(4-acetyloxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] acetate;methoxymethane;1,1,1-trifluoro-2,2-dimethylpropane
SMILESCC(=O)OCCOC(C)=O.CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)CC(C)CC(C)(C)C2)cc1.CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)CCCCC2)cc1.CC(C)(C)C(F)(F)F.COC
InChIInChI=1S/C25H30O4.C22H24O4.C6H10O4.C5H9F3.C2H6O/c1-17-14-24(4,5)16-25(15-17,20-6-10-22(11-7-20)28-18(2)26)21-8-12-23(13-9-21)29-19(3)27;1-16(23)25-20-10-6-18(7-11-20)22(14-4-3-5-15-22)19-8-12-21(13-9-19)26-17(2)24;1-5(7)9-3-4-10-6(2)8;1-4(2,3)5(6,7)8;1-3-2/h6-13,17H,14-16H2,1-5H3;6-13H,3-5,14-15H2,1-2H3;3-4H2,1-2H3;1-3H3;1-2H3
InChIKeyKYDQSGRXXXOOSJ-UHFFFAOYSA-N
XLogP13.43
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.27
LogP ≤ 513.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-acetyloxyethyl acetate;[4-[1-(4-acetyloxyphenyl)cyclohexyl]phenyl] acetate;[4-[1-(4-acetyloxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] acetate;methoxymethane;1,1,1-trifluoro-2,2-dimethylpropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl acetate;[4-[1-(4-acetyloxyphenyl)cyclohexyl]phenyl] acetate;[4-[1-(4-acetyloxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] acetate;methoxymethane;1,1,1-trifluoro-2,2-dimethylpropane?
The IUPAC name of 2-acetyloxyethyl acetate;[4-[1-(4-acetyloxyphenyl)cyclohexyl]phenyl] acetate;[4-[1-(4-acetyloxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] acetate;methoxymethane;1,1,1-trifluoro-2,2-dimethylpropane (CID 159274695) is 2-acetyloxyethyl acetate;[4-[1-(4-acetyloxyphenyl)cyclohexyl]phenyl] acetate;[4-[1-(4-acetyloxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] acetate;methoxymethane;1,1,1-trifluoro-2,2-dimethylpropane.
What is the SMILES notation for 2-acetyloxyethyl acetate;[4-[1-(4-acetyloxyphenyl)cyclohexyl]phenyl] acetate;[4-[1-(4-acetyloxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] acetate;methoxymethane;1,1,1-trifluoro-2,2-dimethylpropane?
The canonical SMILES for 2-acetyloxyethyl acetate;[4-[1-(4-acetyloxyphenyl)cyclohexyl]phenyl] acetate;[4-[1-(4-acetyloxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] acetate;methoxymethane;1,1,1-trifluoro-2,2-dimethylpropane is CC(=O)OCCOC(C)=O.CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)CC(C)CC(C)(C)C2)cc1.CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)CCCCC2)cc1.CC(C)(C)C(F)(F)F.COC.
What is the InChIKey of 2-acetyloxyethyl acetate;[4-[1-(4-acetyloxyphenyl)cyclohexyl]phenyl] acetate;[4-[1-(4-acetyloxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] acetate;methoxymethane;1,1,1-trifluoro-2,2-dimethylpropane?
The InChIKey is KYDQSGRXXXOOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O4.C22H24O4.C6H10O4.C5H9F3.C2H6O/c1-17-14-24(4,5)16-25(15-17,20-6-10-22(11-7-20)28-18(2)26)21-8-12-23(13-9-21)29-19(3)27;1-16(23)25-20-10-6-18(7-11-20)22(14-4-3-5-15-22)19-8-12-21(13-9-19)26-17(2)24;1-5(7)9-3-4-10-6(2)8;1-4(2,3)5(6,7)8;1-3-2/h6-13,17H,14-16H2,1-5H3;6-13H,3-5,14-15H2,1-2H3;3-4H2,1-2H3;1-3H3;1-2H3.
What are the key properties of 2-acetyloxyethyl acetate;[4-[1-(4-acetyloxyphenyl)cyclohexyl]phenyl] acetate;[4-[1-(4-acetyloxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] acetate;methoxymethane;1,1,1-trifluoro-2,2-dimethylpropane?
2-acetyloxyethyl acetate;[4-[1-(4-acetyloxyphenyl)cyclohexyl]phenyl] acetate;[4-[1-(4-acetyloxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] acetate;methoxymethane;1,1,1-trifluoro-2,2-dimethylpropane has a molecular weight of 1065.27 g/mol, XLogP of 13.43, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl acetate;[4-[1-(4-acetyloxyphenyl)cyclohexyl]phenyl] acetate;[4-[1-(4-acetyloxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] acetate;methoxymethane;1,1,1-trifluoro-2,2-dimethylpropane is sourced from PubChem (CID 159274695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).