2-(3-octoxyphenyl)acetic acid

C16H24O3 — CID 11975056

IUPAC2-(3-octoxyphenyl)acetic acid
SMILESCCCCCCCCOc1cccc(CC(=O)O)c1
InChIInChI=1S/C16H24O3/c1-2-3-4-5-6-7-11-19-15-10-8-9-14(12-15)13-16(17)18/h8-10,12H,2-7,11,13H2,1H3,(H,17,18)
InChIKeyVQJABOFSDGJPAC-UHFFFAOYSA-N
MW264.37 g/mol
LogP4.05
Rot. Bonds10

About 2-(3-octoxyphenyl)acetic acid

2-(3-octoxyphenyl)acetic acid (PubChem CID 11975056) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is 2-(3-octoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(3-octoxyphenyl)acetic acid
PubChem CID11975056
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Name2-(3-octoxyphenyl)acetic acid
SMILESCCCCCCCCOc1cccc(CC(=O)O)c1
InChIInChI=1S/C16H24O3/c1-2-3-4-5-6-7-11-19-15-10-8-9-14(12-15)13-16(17)18/h8-10,12H,2-7,11,13H2,1H3,(H,17,18)
InChIKeyVQJABOFSDGJPAC-UHFFFAOYSA-N
XLogP4.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 54.05
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-[3-(4-phenylbutoxy)phenyl]acetic acid
CID 114332927
1-(3-butoxyphenyl)butan-2-one
CID 82161239
3-[2-(3-hexoxyphenyl)ethylamino]propanoic acid
CID 23121635
3-[2-(3-decoxyphenyl)ethylamino]propanoic acid
CID 23121759
5-(3-heptoxyphenyl)-3-hydroxypentanoic acid
CID 101069764
2-(3-octoxyphenyl)ethanol
CID 141227544
1,3-dihexadecoxybenzene
CID 12686834
2-acetamido-3-(3-hexoxyphenyl)propanoic acid
CID 54846799
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687
2-oxo-3-(3-propoxyphenyl)propanoic acid
CID 62497459
2-[3-(ethoxymethoxy)phenyl]acetic acid
CID 65364927
methyl 3-(3-hexoxyphenyl)propanoate;3-phenylpropanoic acid
CID 175110743

Frequently Asked Questions

What is the IUPAC name of 2-(3-octoxyphenyl)acetic acid?
The IUPAC name of 2-(3-octoxyphenyl)acetic acid (CID 11975056) is 2-(3-octoxyphenyl)acetic acid.
What is the SMILES notation for 2-(3-octoxyphenyl)acetic acid?
The canonical SMILES for 2-(3-octoxyphenyl)acetic acid is CCCCCCCCOc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-(3-octoxyphenyl)acetic acid?
The InChIKey is VQJABOFSDGJPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-2-3-4-5-6-7-11-19-15-10-8-9-14(12-15)13-16(17)18/h8-10,12H,2-7,11,13H2,1H3,(H,17,18).
What are the key properties of 2-(3-octoxyphenyl)acetic acid?
2-(3-octoxyphenyl)acetic acid has a molecular weight of 264.37 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-octoxyphenyl)acetic acid is sourced from PubChem (CID 11975056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).