8-(2-ethylphenoxy)-8-oxooctanoic acid

C16H22O4 — CID 152546684

IUPAC8-(2-ethylphenoxy)-8-oxooctanoic acid
SMILESCCc1ccccc1OC(=O)CCCCCCC(=O)O
InChIInChI=1S/C16H22O4/c1-2-13-9-7-8-10-14(13)20-16(19)12-6-4-3-5-11-15(17)18/h7-10H,2-6,11-12H2,1H3,(H,17,18)
InChIKeyYMPZLENHVFBEGN-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.58
Rot. Bonds9

About 8-(2-ethylphenoxy)-8-oxooctanoic acid

8-(2-ethylphenoxy)-8-oxooctanoic acid (PubChem CID 152546684) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 8-(2-ethylphenoxy)-8-oxooctanoic acid.

Molecular Properties

Compound Name8-(2-ethylphenoxy)-8-oxooctanoic acid
PubChem CID152546684
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name8-(2-ethylphenoxy)-8-oxooctanoic acid
SMILESCCc1ccccc1OC(=O)CCCCCCC(=O)O
InChIInChI=1S/C16H22O4/c1-2-13-9-7-8-10-14(13)20-16(19)12-6-4-3-5-11-15(17)18/h7-10H,2-6,11-12H2,1H3,(H,17,18)
InChIKeyYMPZLENHVFBEGN-UHFFFAOYSA-N
XLogP3.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-ethylphenoxy)-4-oxobutanoic acid
CID 54077022
10-O-(2-ethylphenyl) 1-O-propyl decanedioate
CID 91711670
5-(2-ethylphenoxy)pentanoic acid
CID 43351498
(2-butylphenyl) heptanoate
CID 174752074
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
52-oxo-52-phenoxydopentacontanoic acid
CID 139682709
44-oxo-44-phenoxytetratetracontanoic acid
CID 139683012
50-oxo-50-phenoxypentacontanoic acid
CID 139682644
59-oxo-59-phenoxynonapentacontanoic acid
CID 139682621
[2-(aminomethyl)phenyl] pentanoate
CID 174757201
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
5-O-but-3-yn-2-yl 1-O-(2-ethylphenyl) pentanedioate
CID 91707471

Frequently Asked Questions

What is the IUPAC name of 8-(2-ethylphenoxy)-8-oxooctanoic acid?
The IUPAC name of 8-(2-ethylphenoxy)-8-oxooctanoic acid (CID 152546684) is 8-(2-ethylphenoxy)-8-oxooctanoic acid.
What is the SMILES notation for 8-(2-ethylphenoxy)-8-oxooctanoic acid?
The canonical SMILES for 8-(2-ethylphenoxy)-8-oxooctanoic acid is CCc1ccccc1OC(=O)CCCCCCC(=O)O.
What is the InChIKey of 8-(2-ethylphenoxy)-8-oxooctanoic acid?
The InChIKey is YMPZLENHVFBEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-2-13-9-7-8-10-14(13)20-16(19)12-6-4-3-5-11-15(17)18/h7-10H,2-6,11-12H2,1H3,(H,17,18).
What are the key properties of 8-(2-ethylphenoxy)-8-oxooctanoic acid?
8-(2-ethylphenoxy)-8-oxooctanoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-ethylphenoxy)-8-oxooctanoic acid is sourced from PubChem (CID 152546684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).