2-ethyl-3-oxoicosanoic acid

C22H42O3 — CID 57213641

IUPAC2-ethyl-3-oxoicosanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)C(CC)C(=O)O
InChIInChI=1S/C22H42O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)20(4-2)22(24)25/h20H,3-19H2,1-2H3,(H,24,25)
InChIKeyRMQAFGSPWIFZPR-UHFFFAOYSA-N
MW354.58 g/mol
LogP6.93
Rot. Bonds19

About 2-ethyl-3-oxoicosanoic acid

2-ethyl-3-oxoicosanoic acid (PubChem CID 57213641) has the molecular formula C22H42O3 and a molecular weight of 354.58 g/mol. Its IUPAC name is 2-ethyl-3-oxoicosanoic acid.

Molecular Properties

Compound Name2-ethyl-3-oxoicosanoic acid
PubChem CID57213641
Molecular FormulaC22H42O3
Molecular Weight354.58 g/mol
Exact Mass354.31
IUPAC Name2-ethyl-3-oxoicosanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)C(CC)C(=O)O
InChIInChI=1S/C22H42O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)20(4-2)22(24)25/h20H,3-19H2,1-2H3,(H,24,25)
InChIKeyRMQAFGSPWIFZPR-UHFFFAOYSA-N
XLogP6.93
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-oxo-2-tetradecylheptadecanoic acid
CID 54574565
(2S)-2-octyl-3-oxododecanoic acid
CID 154046678
2-octanoylhexadecanoic acid
CID 159011592
(2S)-2-ethyl-3-oxohexanoic acid
CID 92975200
2,4-dihexadecyl-3,5-dioxodocosanoic acid
CID 87909496
11-propylhenicosane-10,12-dione
CID 57313364
13-pentadecylheptacosane-12,14-dione
CID 141100144
17-butyltritriacontane-16,18-dione
CID 173360243
chromium;2-ethyl-3-oxohexanoic acid
CID 172761906
2-dodecyl-18-methyl-3-oxononadecanoic acid
CID 141083488
2-hydroxy-3-oxooctadecanoic acid
CID 21118454
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid
CID 141153768

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-oxoicosanoic acid?
The IUPAC name of 2-ethyl-3-oxoicosanoic acid (CID 57213641) is 2-ethyl-3-oxoicosanoic acid.
What is the SMILES notation for 2-ethyl-3-oxoicosanoic acid?
The canonical SMILES for 2-ethyl-3-oxoicosanoic acid is CCCCCCCCCCCCCCCCCC(=O)C(CC)C(=O)O.
What is the InChIKey of 2-ethyl-3-oxoicosanoic acid?
The InChIKey is RMQAFGSPWIFZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)20(4-2)22(24)25/h20H,3-19H2,1-2H3,(H,24,25).
What are the key properties of 2-ethyl-3-oxoicosanoic acid?
2-ethyl-3-oxoicosanoic acid has a molecular weight of 354.58 g/mol, XLogP of 6.93, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-oxoicosanoic acid is sourced from PubChem (CID 57213641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).