2-(1-hexoxy-1-oxopropan-2-yl)hexanoic acid

C15H28O4 — CID 141208377

IUPAC2-(1-hexoxy-1-oxopropan-2-yl)hexanoic acid
SMILESCCCCCCOC(=O)C(C)C(CCCC)C(=O)O
InChIInChI=1S/C15H28O4/c1-4-6-8-9-11-19-15(18)12(3)13(14(16)17)10-7-5-2/h12-13H,4-11H2,1-3H3,(H,16,17)
InChIKeyXQCGDLFRAUYFOS-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.64
Rot. Bonds11

About 2-(1-hexoxy-1-oxopropan-2-yl)hexanoic acid

2-(1-hexoxy-1-oxopropan-2-yl)hexanoic acid (PubChem CID 141208377) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 2-(1-hexoxy-1-oxopropan-2-yl)hexanoic acid.

Molecular Properties

Compound Name2-(1-hexoxy-1-oxopropan-2-yl)hexanoic acid
PubChem CID141208377
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name2-(1-hexoxy-1-oxopropan-2-yl)hexanoic acid
SMILESCCCCCCOC(=O)C(C)C(CCCC)C(=O)O
InChIInChI=1S/C15H28O4/c1-4-6-8-9-11-19-15(18)12(3)13(14(16)17)10-7-5-2/h12-13H,4-11H2,1-3H3,(H,16,17)
InChIKeyXQCGDLFRAUYFOS-UHFFFAOYSA-N
XLogP3.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.64
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

decyl 2-hexan-2-yltetradecanoate
CID 87072670
2,3-dimethyl-4-oxo-4-pentoxybutanoic acid
CID 23514768
2-methyl-3-octadecylbutanedioic acid
CID 21183584
1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate;methane
CID 159653513
dodecyl 2-methylhexanoate
CID 20682052
decyl 2-methylhexanoate
CID 86220664
2-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]octadecanoic acid
CID 174987207
2-butyl-3-methylbutanedioic acid;gold
CID 174979510
methane;2-(1-oxo-1-propoxypropan-2-yl)pentanoic acid
CID 160908487
hexadecyl 2-octan-3-ylhexadecanoate
CID 175358963
tetradecyl 2-butylhexanoate
CID 91318887
octadecyl 2-hydroxypropanoate;zinc
CID 174699116

Frequently Asked Questions

What is the IUPAC name of 2-(1-hexoxy-1-oxopropan-2-yl)hexanoic acid?
The IUPAC name of 2-(1-hexoxy-1-oxopropan-2-yl)hexanoic acid (CID 141208377) is 2-(1-hexoxy-1-oxopropan-2-yl)hexanoic acid.
What is the SMILES notation for 2-(1-hexoxy-1-oxopropan-2-yl)hexanoic acid?
The canonical SMILES for 2-(1-hexoxy-1-oxopropan-2-yl)hexanoic acid is CCCCCCOC(=O)C(C)C(CCCC)C(=O)O.
What is the InChIKey of 2-(1-hexoxy-1-oxopropan-2-yl)hexanoic acid?
The InChIKey is XQCGDLFRAUYFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-4-6-8-9-11-19-15(18)12(3)13(14(16)17)10-7-5-2/h12-13H,4-11H2,1-3H3,(H,16,17).
What are the key properties of 2-(1-hexoxy-1-oxopropan-2-yl)hexanoic acid?
2-(1-hexoxy-1-oxopropan-2-yl)hexanoic acid has a molecular weight of 272.38 g/mol, XLogP of 3.64, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hexoxy-1-oxopropan-2-yl)hexanoic acid is sourced from PubChem (CID 141208377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).