2-[3-[3-(4-decoxyphenoxy)-2-oxopropoxy]phenyl]acetic acid

C27H36O6 — CID 11762235

IUPAC2-[3-[3-(4-decoxyphenoxy)-2-oxopropoxy]phenyl]acetic acid
SMILESCCCCCCCCCCOc1ccc(OCC(=O)COc2cccc(CC(=O)O)c2)cc1
InChIInChI=1S/C27H36O6/c1-2-3-4-5-6-7-8-9-17-31-24-13-15-25(16-14-24)32-20-23(28)21-33-26-12-10-11-22(18-26)19-27(29)30/h10-16,18H,2-9,17,19-21H2,1H3,(H,29,30)
InChIKeyDRLWXCITYWBNPM-UHFFFAOYSA-N
MW456.58 g/mol
LogP5.86
Rot. Bonds18

About 2-[3-[3-(4-decoxyphenoxy)-2-oxopropoxy]phenyl]acetic acid

2-[3-[3-(4-decoxyphenoxy)-2-oxopropoxy]phenyl]acetic acid (PubChem CID 11762235) has the molecular formula C27H36O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is 2-[3-[3-(4-decoxyphenoxy)-2-oxopropoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(4-decoxyphenoxy)-2-oxopropoxy]phenyl]acetic acid
PubChem CID11762235
Molecular FormulaC27H36O6
Molecular Weight456.58 g/mol
Exact Mass456.25
IUPAC Name2-[3-[3-(4-decoxyphenoxy)-2-oxopropoxy]phenyl]acetic acid
SMILESCCCCCCCCCCOc1ccc(OCC(=O)COc2cccc(CC(=O)O)c2)cc1
InChIInChI=1S/C27H36O6/c1-2-3-4-5-6-7-8-9-17-31-24-13-15-25(16-14-24)32-20-23(28)21-33-26-12-10-11-22(18-26)19-27(29)30/h10-16,18H,2-9,17,19-21H2,1H3,(H,29,30)
InChIKeyDRLWXCITYWBNPM-UHFFFAOYSA-N
XLogP5.86
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[3-[3-(4-decoxyphenoxy)-2-oxopropoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[3-(4-decoxyphenoxy)-2-oxopropoxy]phenyl]acetic acid (CID 11762235) is 2-[3-[3-(4-decoxyphenoxy)-2-oxopropoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-(4-decoxyphenoxy)-2-oxopropoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[3-(4-decoxyphenoxy)-2-oxopropoxy]phenyl]acetic acid is CCCCCCCCCCOc1ccc(OCC(=O)COc2cccc(CC(=O)O)c2)cc1.
What is the InChIKey of 2-[3-[3-(4-decoxyphenoxy)-2-oxopropoxy]phenyl]acetic acid?
The InChIKey is DRLWXCITYWBNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O6/c1-2-3-4-5-6-7-8-9-17-31-24-13-15-25(16-14-24)32-20-23(28)21-33-26-12-10-11-22(18-26)19-27(29)30/h10-16,18H,2-9,17,19-21H2,1H3,(H,29,30).
What are the key properties of 2-[3-[3-(4-decoxyphenoxy)-2-oxopropoxy]phenyl]acetic acid?
2-[3-[3-(4-decoxyphenoxy)-2-oxopropoxy]phenyl]acetic acid has a molecular weight of 456.58 g/mol, XLogP of 5.86, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4-decoxyphenoxy)-2-oxopropoxy]phenyl]acetic acid is sourced from PubChem (CID 11762235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).