ethane;methane;[4-(4-methoxyphenyl)phenyl] acetate;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate;3-methoxypropyl acetate

C57H110O9 — CID 159885894

IUPACethane;methane;[4-(4-methoxyphenyl)phenyl] acetate;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate;3-methoxypropyl acetate
SMILESC.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.COCCCOC(C)=O.COc1ccc(-c2ccc(OC(C)=O)cc2)cc1.COc1ccc(C(C)(C)c2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C18H20O3.C15H14O3.C6H12O3.4C2H6.10CH4/c1-13(19)21-17-11-7-15(8-12-17)18(2,3)14-5-9-16(20-4)10-6-14;1-11(16)18-15-9-5-13(6-10-15)12-3-7-14(17-2)8-4-12;1-6(7)9-5-3-4-8-2;4*1-2;;;;;;;;;;/h5-12H,1-4H3;3-10H,1-2H3;3-5H2,1-2H3;4*1-2H3;10*1H4
InChIKeyNUDBCHCWTNWFQZ-UHFFFAOYSA-N
MW939.50 g/mol
LogP18.29
Rot. Bonds11

About ethane;methane;[4-(4-methoxyphenyl)phenyl] acetate;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate;3-methoxypropyl acetate

ethane;methane;[4-(4-methoxyphenyl)phenyl] acetate;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate;3-methoxypropyl acetate (PubChem CID 159885894) has the molecular formula C57H110O9 and a molecular weight of 939.50 g/mol. Its IUPAC name is ethane;methane;[4-(4-methoxyphenyl)phenyl] acetate;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate;3-methoxypropyl acetate.

Molecular Properties

Compound Nameethane;methane;[4-(4-methoxyphenyl)phenyl] acetate;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate;3-methoxypropyl acetate
PubChem CID159885894
Molecular FormulaC57H110O9
Molecular Weight939.50 g/mol
Exact Mass938.81
IUPAC Nameethane;methane;[4-(4-methoxyphenyl)phenyl] acetate;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate;3-methoxypropyl acetate
SMILESC.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.COCCCOC(C)=O.COc1ccc(-c2ccc(OC(C)=O)cc2)cc1.COc1ccc(C(C)(C)c2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C18H20O3.C15H14O3.C6H12O3.4C2H6.10CH4/c1-13(19)21-17-11-7-15(8-12-17)18(2,3)14-5-9-16(20-4)10-6-14;1-11(16)18-15-9-5-13(6-10-15)12-3-7-14(17-2)8-4-12;1-6(7)9-5-3-4-8-2;4*1-2;;;;;;;;;;/h5-12H,1-4H3;3-10H,1-2H3;3-5H2,1-2H3;4*1-2H3;10*1H4
InChIKeyNUDBCHCWTNWFQZ-UHFFFAOYSA-N
XLogP18.29
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.50
LogP ≤ 518.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;methane;[4-(4-methoxyphenyl)phenyl] acetate;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate;3-methoxypropyl acetate?
The IUPAC name of ethane;methane;[4-(4-methoxyphenyl)phenyl] acetate;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate;3-methoxypropyl acetate (CID 159885894) is ethane;methane;[4-(4-methoxyphenyl)phenyl] acetate;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate;3-methoxypropyl acetate.
What is the SMILES notation for ethane;methane;[4-(4-methoxyphenyl)phenyl] acetate;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate;3-methoxypropyl acetate?
The canonical SMILES for ethane;methane;[4-(4-methoxyphenyl)phenyl] acetate;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate;3-methoxypropyl acetate is C.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.COCCCOC(C)=O.COc1ccc(-c2ccc(OC(C)=O)cc2)cc1.COc1ccc(C(C)(C)c2ccc(OC(C)=O)cc2)cc1.
What is the InChIKey of ethane;methane;[4-(4-methoxyphenyl)phenyl] acetate;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate;3-methoxypropyl acetate?
The InChIKey is NUDBCHCWTNWFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3.C15H14O3.C6H12O3.4C2H6.10CH4/c1-13(19)21-17-11-7-15(8-12-17)18(2,3)14-5-9-16(20-4)10-6-14;1-11(16)18-15-9-5-13(6-10-15)12-3-7-14(17-2)8-4-12;1-6(7)9-5-3-4-8-2;4*1-2;;;;;;;;;;/h5-12H,1-4H3;3-10H,1-2H3;3-5H2,1-2H3;4*1-2H3;10*1H4.
What are the key properties of ethane;methane;[4-(4-methoxyphenyl)phenyl] acetate;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate;3-methoxypropyl acetate?
ethane;methane;[4-(4-methoxyphenyl)phenyl] acetate;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate;3-methoxypropyl acetate has a molecular weight of 939.50 g/mol, XLogP of 18.29, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;[4-(4-methoxyphenyl)phenyl] acetate;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate;3-methoxypropyl acetate is sourced from PubChem (CID 159885894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).