2-(2-propoxyphenoxy)hexadecanoic acid

C25H42O4 — CID 175401560

IUPAC2-(2-propoxyphenoxy)hexadecanoic acid
SMILESCCCCCCCCCCCCCCC(Oc1ccccc1OCCC)C(=O)O
InChIInChI=1S/C25H42O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-20-24(25(26)27)29-23-19-17-16-18-22(23)28-21-4-2/h16-19,24H,3-15,20-21H2,1-2H3,(H,26,27)
InChIKeyZGSDKYZUVLEPTR-UHFFFAOYSA-N
MW406.61 g/mol
LogP7.40
Rot. Bonds19

About 2-(2-propoxyphenoxy)hexadecanoic acid

2-(2-propoxyphenoxy)hexadecanoic acid (PubChem CID 175401560) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is 2-(2-propoxyphenoxy)hexadecanoic acid.

Molecular Properties

Compound Name2-(2-propoxyphenoxy)hexadecanoic acid
PubChem CID175401560
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Name2-(2-propoxyphenoxy)hexadecanoic acid
SMILESCCCCCCCCCCCCCCC(Oc1ccccc1OCCC)C(=O)O
InChIInChI=1S/C25H42O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-20-24(25(26)27)29-23-19-17-16-18-22(23)28-21-4-2/h16-19,24H,3-15,20-21H2,1-2H3,(H,26,27)
InChIKeyZGSDKYZUVLEPTR-UHFFFAOYSA-N
XLogP7.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 57.40
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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Related Compounds

2-(2-propoxyphenoxy)hexanoic acid
CID 113373450
2-[2-[2-[2-(1-carboxypentoxy)phenoxy]ethoxy]phenoxy]hexanoic acid
CID 15369029
2-(2-methoxyphenoxy)decanoic acid
CID 21317194
2-(2-cyanophenoxy)tetradecanoic acid
CID 14453176
2-(2-phenoxyethoxy)pentadecanoic acid
CID 122612494
2-(2-phenoxyethoxy)tetradecanoic acid
CID 122611876
(2R)-2-phenoxyhexanoic acid
CID 71401043
1-(2-propoxyphenyl)heptan-1-ol
CID 113438141
ethyl 2-phenoxydecanoate
CID 101000092
sodium 2-phenoxyoctadecanoate
CID 141463853
potassium 2-phenoxyundecanoate
CID 70350230
(2R)-2-phenylmethoxyoctadecanoic acid
CID 102498485

Frequently Asked Questions

What is the IUPAC name of 2-(2-propoxyphenoxy)hexadecanoic acid?
The IUPAC name of 2-(2-propoxyphenoxy)hexadecanoic acid (CID 175401560) is 2-(2-propoxyphenoxy)hexadecanoic acid.
What is the SMILES notation for 2-(2-propoxyphenoxy)hexadecanoic acid?
The canonical SMILES for 2-(2-propoxyphenoxy)hexadecanoic acid is CCCCCCCCCCCCCCC(Oc1ccccc1OCCC)C(=O)O.
What is the InChIKey of 2-(2-propoxyphenoxy)hexadecanoic acid?
The InChIKey is ZGSDKYZUVLEPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-20-24(25(26)27)29-23-19-17-16-18-22(23)28-21-4-2/h16-19,24H,3-15,20-21H2,1-2H3,(H,26,27).
What are the key properties of 2-(2-propoxyphenoxy)hexadecanoic acid?
2-(2-propoxyphenoxy)hexadecanoic acid has a molecular weight of 406.61 g/mol, XLogP of 7.40, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propoxyphenoxy)hexadecanoic acid is sourced from PubChem (CID 175401560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).