2-(4-octylphenoxy)propanoic acid

C17H26O3 — CID 158773320

IUPAC2-(4-octylphenoxy)propanoic acid
SMILESCCCCCCCCc1ccc(OC(C)C(=O)O)cc1
InChIInChI=1S/C17H26O3/c1-3-4-5-6-7-8-9-15-10-12-16(13-11-15)20-14(2)17(18)19/h10-14H,3-9H2,1-2H3,(H,18,19)
InChIKeyIQDOYTNSYHVFCE-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.44
Rot. Bonds10

About 2-(4-octylphenoxy)propanoic acid

2-(4-octylphenoxy)propanoic acid (PubChem CID 158773320) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 2-(4-octylphenoxy)propanoic acid.

Molecular Properties

Compound Name2-(4-octylphenoxy)propanoic acid
PubChem CID158773320
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name2-(4-octylphenoxy)propanoic acid
SMILESCCCCCCCCc1ccc(OC(C)C(=O)O)cc1
InChIInChI=1S/C17H26O3/c1-3-4-5-6-7-8-9-15-10-12-16(13-11-15)20-14(2)17(18)19/h10-14H,3-9H2,1-2H3,(H,18,19)
InChIKeyIQDOYTNSYHVFCE-UHFFFAOYSA-N
XLogP4.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-2-(4-nonylphenoxy)acetic acid
CID 100952243
2-[4-(4-octoxyphenyl)phenoxy]propanoic acid
CID 71341870
2-[4-[5-(4-butylphenyl)pyrimidin-2-yl]phenoxy]propanoic acid
CID 57020190
(4-decylphenyl) methyl carbonate
CID 118690238
2-(4-octylphenoxy)acetic acid
CID 27145
methyl (4-octylphenyl) carbonate
CID 118690298
6-(4-heptylphenoxy)heptanoic acid
CID 22902780
ethyl 2-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propanoate
CID 19901425
ethane;2-[4-[4-(5-oxo-4-propyl-1,3,4-oxadiazol-2-yl)butyl]phenoxy]propanoic acid
CID 142245015
methyl 2-[4-[5-(4-dodecylphenyl)pyrimidin-2-yl]phenoxy]propanoate
CID 19901396
methyl 2-[4-[5-(4-undecylphenyl)pyrimidin-2-yl]phenoxy]propanoate
CID 19901429
butyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate
CID 19901415

Frequently Asked Questions

What is the IUPAC name of 2-(4-octylphenoxy)propanoic acid?
The IUPAC name of 2-(4-octylphenoxy)propanoic acid (CID 158773320) is 2-(4-octylphenoxy)propanoic acid.
What is the SMILES notation for 2-(4-octylphenoxy)propanoic acid?
The canonical SMILES for 2-(4-octylphenoxy)propanoic acid is CCCCCCCCc1ccc(OC(C)C(=O)O)cc1.
What is the InChIKey of 2-(4-octylphenoxy)propanoic acid?
The InChIKey is IQDOYTNSYHVFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-3-4-5-6-7-8-9-15-10-12-16(13-11-15)20-14(2)17(18)19/h10-14H,3-9H2,1-2H3,(H,18,19).
What are the key properties of 2-(4-octylphenoxy)propanoic acid?
2-(4-octylphenoxy)propanoic acid has a molecular weight of 278.39 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-octylphenoxy)propanoic acid is sourced from PubChem (CID 158773320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).