2-(2-decoxy-2-oxoethyl)octanoic acid

C20H38O4 — CID 174388453

IUPAC2-(2-decoxy-2-oxoethyl)octanoic acid
SMILESCCCCCCCCCCOC(=O)CC(CCCCCC)C(=O)O
InChIInChI=1S/C20H38O4/c1-3-5-7-9-10-11-12-14-16-24-19(21)17-18(20(22)23)15-13-8-6-4-2/h18H,3-17H2,1-2H3,(H,22,23)
InChIKeyCXAPIIXJZHLFAU-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.73
Rot. Bonds17

About 2-(2-decoxy-2-oxoethyl)octanoic acid

2-(2-decoxy-2-oxoethyl)octanoic acid (PubChem CID 174388453) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 2-(2-decoxy-2-oxoethyl)octanoic acid.

Molecular Properties

Compound Name2-(2-decoxy-2-oxoethyl)octanoic acid
PubChem CID174388453
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name2-(2-decoxy-2-oxoethyl)octanoic acid
SMILESCCCCCCCCCCOC(=O)CC(CCCCCC)C(=O)O
InChIInChI=1S/C20H38O4/c1-3-5-7-9-10-11-12-14-16-24-19(21)17-18(20(22)23)15-13-8-6-4-2/h18H,3-17H2,1-2H3,(H,22,23)
InChIKeyCXAPIIXJZHLFAU-UHFFFAOYSA-N
XLogP5.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.73
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

butyl heptanoate;2-butylnonanoic acid;2-butyloctanoic acid
CID 90370828
2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]dodecanoic acid
CID 174448330
dipropyl 2-heptylbutanedioate
CID 174805118
2-(2-ethylhexyl)nonanoic acid;octyl nonanoate
CID 159758073
ditridecyl 2-[(E)-henicos-9-enyl]butanedioate
CID 101277027
didodecyl 2-[(E)-icos-9-enyl]butanedioate
CID 101276969
didodecyl 2-[(E)-henicos-14-enyl]butanedioate
CID 101277012
ditridecyl 2-[(E)-icos-12-enyl]butanedioate
CID 101276991
ditridecyl 2-[(E)-henicos-15-enyl]butanedioate
CID 101277033
decyl 2-hexyltetradecanoate
CID 57466026
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740

Frequently Asked Questions

What is the IUPAC name of 2-(2-decoxy-2-oxoethyl)octanoic acid?
The IUPAC name of 2-(2-decoxy-2-oxoethyl)octanoic acid (CID 174388453) is 2-(2-decoxy-2-oxoethyl)octanoic acid.
What is the SMILES notation for 2-(2-decoxy-2-oxoethyl)octanoic acid?
The canonical SMILES for 2-(2-decoxy-2-oxoethyl)octanoic acid is CCCCCCCCCCOC(=O)CC(CCCCCC)C(=O)O.
What is the InChIKey of 2-(2-decoxy-2-oxoethyl)octanoic acid?
The InChIKey is CXAPIIXJZHLFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-3-5-7-9-10-11-12-14-16-24-19(21)17-18(20(22)23)15-13-8-6-4-2/h18H,3-17H2,1-2H3,(H,22,23).
What are the key properties of 2-(2-decoxy-2-oxoethyl)octanoic acid?
2-(2-decoxy-2-oxoethyl)octanoic acid has a molecular weight of 342.52 g/mol, XLogP of 5.73, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-decoxy-2-oxoethyl)octanoic acid is sourced from PubChem (CID 174388453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).