4-hexanoyloxyhexanoic acid

C12H22O4 — CID 91375951

IUPAC4-hexanoyloxyhexanoic acid
SMILESCCCCCC(=O)OC(CC)CCC(=O)O
InChIInChI=1S/C12H22O4/c1-3-5-6-7-12(15)16-10(4-2)8-9-11(13)14/h10H,3-9H2,1-2H3,(H,13,14)
InChIKeyZZKRLPWLWUAQJJ-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.75
Rot. Bonds9

About 4-hexanoyloxyhexanoic acid

4-hexanoyloxyhexanoic acid (PubChem CID 91375951) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 4-hexanoyloxyhexanoic acid.

Molecular Properties

Compound Name4-hexanoyloxyhexanoic acid
PubChem CID91375951
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name4-hexanoyloxyhexanoic acid
SMILESCCCCCC(=O)OC(CC)CCC(=O)O
InChIInChI=1S/C12H22O4/c1-3-5-6-7-12(15)16-10(4-2)8-9-11(13)14/h10H,3-9H2,1-2H3,(H,13,14)
InChIKeyZZKRLPWLWUAQJJ-UHFFFAOYSA-N
XLogP2.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.75
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

6-nonan-3-yloxy-6-oxohexanoic acid
CID 88691174
5-icosanoyloxyheptanoic acid
CID 138303172
12-heptadecanoyloxytetradecanoic acid
CID 133049066
7-oxo-7-undecan-3-yloxyheptanoic acid
CID 164591298
13-tetradecanoyloxypentadecanoic acid
CID 133048378
15-octadecanoyloxyheptadecanoic acid
CID 133049342
4-hexadecanoyloxyheptadecanoic acid
CID 133048871
4-tetracosanoyloxyicosanoic acid
CID 133051659
4-tetradecanoyloxydocosanoic acid
CID 133048429
tetradecan-3-yl heptanoate
CID 146681550
dodecan-3-yl pentadecanoate
CID 54131907
octan-3-yl octanoate
CID 22035452

Frequently Asked Questions

What is the IUPAC name of 4-hexanoyloxyhexanoic acid?
The IUPAC name of 4-hexanoyloxyhexanoic acid (CID 91375951) is 4-hexanoyloxyhexanoic acid.
What is the SMILES notation for 4-hexanoyloxyhexanoic acid?
The canonical SMILES for 4-hexanoyloxyhexanoic acid is CCCCCC(=O)OC(CC)CCC(=O)O.
What is the InChIKey of 4-hexanoyloxyhexanoic acid?
The InChIKey is ZZKRLPWLWUAQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-3-5-6-7-12(15)16-10(4-2)8-9-11(13)14/h10H,3-9H2,1-2H3,(H,13,14).
What are the key properties of 4-hexanoyloxyhexanoic acid?
4-hexanoyloxyhexanoic acid has a molecular weight of 230.30 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexanoyloxyhexanoic acid is sourced from PubChem (CID 91375951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).