3-hexan-2-yloxy-3-oxopropanoic acid

C9H16O4 — CID 87839274

IUPAC3-hexan-2-yloxy-3-oxopropanoic acid
SMILESCCCCC(C)OC(=O)CC(=O)O
InChIInChI=1S/C9H16O4/c1-3-4-5-7(2)13-9(12)6-8(10)11/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeySNGBOXQCWUDQHG-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.58
Rot. Bonds6

About 3-hexan-2-yloxy-3-oxopropanoic acid

3-hexan-2-yloxy-3-oxopropanoic acid (PubChem CID 87839274) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 3-hexan-2-yloxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-hexan-2-yloxy-3-oxopropanoic acid
PubChem CID87839274
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name3-hexan-2-yloxy-3-oxopropanoic acid
SMILESCCCCC(C)OC(=O)CC(=O)O
InChIInChI=1S/C9H16O4/c1-3-4-5-7(2)13-9(12)6-8(10)11/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeySNGBOXQCWUDQHG-UHFFFAOYSA-N
XLogP1.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexan-2-yl propanoate
CID 54289868
3-(1-hydroxypentoxy)-3-oxopropanoic acid
CID 88689940
3-oxo-3-undec-10-en-2-yloxypropanoic acid
CID 54309534
hexan-2-yl 3-sulfanylpropanoate
CID 139997054
CID 165051980
CID 165051980
5-pentadecanoyloxyhexanoic acid
CID 138134299
hexadecanoic acid;octan-2-yl decanoate
CID 175161425
13-icosanoyloxytetradecanoic acid
CID 133049913
23-docosanoyloxytetracosanoic acid
CID 133050807
29-tetradecanoyloxytriacontanoic acid
CID 175500043
[(2S)-dodecan-2-yl] propanoate
CID 162853259
hexadecan-2-yl propanoate
CID 154494346

Frequently Asked Questions

What is the IUPAC name of 3-hexan-2-yloxy-3-oxopropanoic acid?
The IUPAC name of 3-hexan-2-yloxy-3-oxopropanoic acid (CID 87839274) is 3-hexan-2-yloxy-3-oxopropanoic acid.
What is the SMILES notation for 3-hexan-2-yloxy-3-oxopropanoic acid?
The canonical SMILES for 3-hexan-2-yloxy-3-oxopropanoic acid is CCCCC(C)OC(=O)CC(=O)O.
What is the InChIKey of 3-hexan-2-yloxy-3-oxopropanoic acid?
The InChIKey is SNGBOXQCWUDQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-3-4-5-7(2)13-9(12)6-8(10)11/h7H,3-6H2,1-2H3,(H,10,11).
What are the key properties of 3-hexan-2-yloxy-3-oxopropanoic acid?
3-hexan-2-yloxy-3-oxopropanoic acid has a molecular weight of 188.22 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexan-2-yloxy-3-oxopropanoic acid is sourced from PubChem (CID 87839274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).