2,2-dimethyl-5-(4-phenoxyphenoxy)pentanoic acid

C19H22O4 — CID 56641380

IUPAC2,2-dimethyl-5-(4-phenoxyphenoxy)pentanoic acid
SMILESCC(C)(CCCOc1ccc(Oc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C19H22O4/c1-19(2,18(20)21)13-6-14-22-15-9-11-17(12-10-15)23-16-7-4-3-5-8-16/h3-5,7-12H,6,13-14H2,1-2H3,(H,20,21)
InChIKeyWKDYWFYYJXEQNF-UHFFFAOYSA-N
MW314.38 g/mol
LogP4.75
Rot. Bonds8

About 2,2-dimethyl-5-(4-phenoxyphenoxy)pentanoic acid

2,2-dimethyl-5-(4-phenoxyphenoxy)pentanoic acid (PubChem CID 56641380) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2,2-dimethyl-5-(4-phenoxyphenoxy)pentanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-5-(4-phenoxyphenoxy)pentanoic acid
PubChem CID56641380
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name2,2-dimethyl-5-(4-phenoxyphenoxy)pentanoic acid
SMILESCC(C)(CCCOc1ccc(Oc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C19H22O4/c1-19(2,18(20)21)13-6-14-22-15-9-11-17(12-10-15)23-16-7-4-3-5-8-16/h3-5,7-12H,6,13-14H2,1-2H3,(H,20,21)
InChIKeyWKDYWFYYJXEQNF-UHFFFAOYSA-N
XLogP4.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,2-dimethyl-5-(4-phenoxyphenoxy)pentanoic acid?
The IUPAC name of 2,2-dimethyl-5-(4-phenoxyphenoxy)pentanoic acid (CID 56641380) is 2,2-dimethyl-5-(4-phenoxyphenoxy)pentanoic acid.
What is the SMILES notation for 2,2-dimethyl-5-(4-phenoxyphenoxy)pentanoic acid?
The canonical SMILES for 2,2-dimethyl-5-(4-phenoxyphenoxy)pentanoic acid is CC(C)(CCCOc1ccc(Oc2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-5-(4-phenoxyphenoxy)pentanoic acid?
The InChIKey is WKDYWFYYJXEQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-19(2,18(20)21)13-6-14-22-15-9-11-17(12-10-15)23-16-7-4-3-5-8-16/h3-5,7-12H,6,13-14H2,1-2H3,(H,20,21).
What are the key properties of 2,2-dimethyl-5-(4-phenoxyphenoxy)pentanoic acid?
2,2-dimethyl-5-(4-phenoxyphenoxy)pentanoic acid has a molecular weight of 314.38 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(4-phenoxyphenoxy)pentanoic acid is sourced from PubChem (CID 56641380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).