(4-methylphenyl)methyl 5-(3,5-dimethoxy-4-methylphenoxy)pentanoate

C22H28O5 — CID 71218488

IUPAC(4-methylphenyl)methyl 5-(3,5-dimethoxy-4-methylphenoxy)pentanoate
SMILESCOc1cc(OCCCCC(=O)OCc2ccc(C)cc2)cc(OC)c1C
InChIInChI=1S/C22H28O5/c1-16-8-10-18(11-9-16)15-27-22(23)7-5-6-12-26-19-13-20(24-3)17(2)21(14-19)25-4/h8-11,13-14H,5-7,12,15H2,1-4H3
InChIKeyRTJULDDKGQWDLN-UHFFFAOYSA-N
MW372.46 g/mol
LogP4.61
Rot. Bonds10

About (4-methylphenyl)methyl 5-(3,5-dimethoxy-4-methylphenoxy)pentanoate

(4-methylphenyl)methyl 5-(3,5-dimethoxy-4-methylphenoxy)pentanoate (PubChem CID 71218488) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is (4-methylphenyl)methyl 5-(3,5-dimethoxy-4-methylphenoxy)pentanoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 5-(3,5-dimethoxy-4-methylphenoxy)pentanoate
PubChem CID71218488
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name(4-methylphenyl)methyl 5-(3,5-dimethoxy-4-methylphenoxy)pentanoate
SMILESCOc1cc(OCCCCC(=O)OCc2ccc(C)cc2)cc(OC)c1C
InChIInChI=1S/C22H28O5/c1-16-8-10-18(11-9-16)15-27-22(23)7-5-6-12-26-19-13-20(24-3)17(2)21(14-19)25-4/h8-11,13-14H,5-7,12,15H2,1-4H3
InChIKeyRTJULDDKGQWDLN-UHFFFAOYSA-N
XLogP4.61
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate
CID 91703763
1-O-butyl 10-O-[(4-methylphenyl)methyl] decanedioate
CID 91703762
1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate
CID 91703811
(4-methylphenyl)methyl 7-(4-methylphenoxy)-6-oxoheptanoate
CID 134530170
bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate
CID 58027900
1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate
CID 91703852
2-[2-(2-methoxyethoxy)ethoxy]ethyl 11-(4-methylphenoxy)undecanoate
CID 23522622
16-[(4-methoxyphenyl)methoxy]-16-oxohexadecanoic acid
CID 58079476
(4-ethoxy-3-methoxyphenyl)methyl hexanoate
CID 78841902
methyl 3-(10-aminodecoxy)-5-(11-oxo-11-phenylmethoxyundecoxy)benzoate
CID 100957488
(4-hydroxy-3-methoxyphenyl)methyl tridecanoate
CID 25120035
(4-hydroxy-3-methoxyphenyl)methyl undecanoate
CID 15979965

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 5-(3,5-dimethoxy-4-methylphenoxy)pentanoate?
The IUPAC name of (4-methylphenyl)methyl 5-(3,5-dimethoxy-4-methylphenoxy)pentanoate (CID 71218488) is (4-methylphenyl)methyl 5-(3,5-dimethoxy-4-methylphenoxy)pentanoate.
What is the SMILES notation for (4-methylphenyl)methyl 5-(3,5-dimethoxy-4-methylphenoxy)pentanoate?
The canonical SMILES for (4-methylphenyl)methyl 5-(3,5-dimethoxy-4-methylphenoxy)pentanoate is COc1cc(OCCCCC(=O)OCc2ccc(C)cc2)cc(OC)c1C.
What is the InChIKey of (4-methylphenyl)methyl 5-(3,5-dimethoxy-4-methylphenoxy)pentanoate?
The InChIKey is RTJULDDKGQWDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O5/c1-16-8-10-18(11-9-16)15-27-22(23)7-5-6-12-26-19-13-20(24-3)17(2)21(14-19)25-4/h8-11,13-14H,5-7,12,15H2,1-4H3.
What are the key properties of (4-methylphenyl)methyl 5-(3,5-dimethoxy-4-methylphenoxy)pentanoate?
(4-methylphenyl)methyl 5-(3,5-dimethoxy-4-methylphenoxy)pentanoate has a molecular weight of 372.46 g/mol, XLogP of 4.61, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 5-(3,5-dimethoxy-4-methylphenoxy)pentanoate is sourced from PubChem (CID 71218488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).