(4-methylphenyl)methyl 7-(4-methylphenoxy)-6-oxoheptanoate

C22H26O4 — CID 134530170

IUPAC(4-methylphenyl)methyl 7-(4-methylphenoxy)-6-oxoheptanoate
SMILESCc1ccc(COC(=O)CCCCC(=O)COc2ccc(C)cc2)cc1
InChIInChI=1S/C22H26O4/c1-17-7-11-19(12-8-17)15-26-22(24)6-4-3-5-20(23)16-25-21-13-9-18(2)10-14-21/h7-14H,3-6,15-16H2,1-2H3
InChIKeyQRQLDJYPGZMVMJ-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.56
Rot. Bonds10

About (4-methylphenyl)methyl 7-(4-methylphenoxy)-6-oxoheptanoate

(4-methylphenyl)methyl 7-(4-methylphenoxy)-6-oxoheptanoate (PubChem CID 134530170) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is (4-methylphenyl)methyl 7-(4-methylphenoxy)-6-oxoheptanoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 7-(4-methylphenoxy)-6-oxoheptanoate
PubChem CID134530170
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name(4-methylphenyl)methyl 7-(4-methylphenoxy)-6-oxoheptanoate
SMILESCc1ccc(COC(=O)CCCCC(=O)COc2ccc(C)cc2)cc1
InChIInChI=1S/C22H26O4/c1-17-7-11-19(12-8-17)15-26-22(24)6-4-3-5-20(23)16-25-21-13-9-18(2)10-14-21/h7-14H,3-6,15-16H2,1-2H3
InChIKeyQRQLDJYPGZMVMJ-UHFFFAOYSA-N
XLogP4.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 7-(4-methylphenoxy)-6-oxoheptanoate?
The IUPAC name of (4-methylphenyl)methyl 7-(4-methylphenoxy)-6-oxoheptanoate (CID 134530170) is (4-methylphenyl)methyl 7-(4-methylphenoxy)-6-oxoheptanoate.
What is the SMILES notation for (4-methylphenyl)methyl 7-(4-methylphenoxy)-6-oxoheptanoate?
The canonical SMILES for (4-methylphenyl)methyl 7-(4-methylphenoxy)-6-oxoheptanoate is Cc1ccc(COC(=O)CCCCC(=O)COc2ccc(C)cc2)cc1.
What is the InChIKey of (4-methylphenyl)methyl 7-(4-methylphenoxy)-6-oxoheptanoate?
The InChIKey is QRQLDJYPGZMVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-17-7-11-19(12-8-17)15-26-22(24)6-4-3-5-20(23)16-25-21-13-9-18(2)10-14-21/h7-14H,3-6,15-16H2,1-2H3.
What are the key properties of (4-methylphenyl)methyl 7-(4-methylphenoxy)-6-oxoheptanoate?
(4-methylphenyl)methyl 7-(4-methylphenoxy)-6-oxoheptanoate has a molecular weight of 354.45 g/mol, XLogP of 4.56, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 7-(4-methylphenoxy)-6-oxoheptanoate is sourced from PubChem (CID 134530170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).