5-hexan-3-yloxy-5-oxopentanoic acid

C11H20O4 — CID 87743256

IUPAC5-hexan-3-yloxy-5-oxopentanoic acid
SMILESCCCC(CC)OC(=O)CCCC(=O)O
InChIInChI=1S/C11H20O4/c1-3-6-9(4-2)15-11(14)8-5-7-10(12)13/h9H,3-8H2,1-2H3,(H,12,13)
InChIKeyOHQQLTHQKKAOHO-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.36
Rot. Bonds8

About 5-hexan-3-yloxy-5-oxopentanoic acid

5-hexan-3-yloxy-5-oxopentanoic acid (PubChem CID 87743256) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 5-hexan-3-yloxy-5-oxopentanoic acid.

Molecular Properties

Compound Name5-hexan-3-yloxy-5-oxopentanoic acid
PubChem CID87743256
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name5-hexan-3-yloxy-5-oxopentanoic acid
SMILESCCCC(CC)OC(=O)CCCC(=O)O
InChIInChI=1S/C11H20O4/c1-3-6-9(4-2)15-11(14)8-5-7-10(12)13/h9H,3-8H2,1-2H3,(H,12,13)
InChIKeyOHQQLTHQKKAOHO-UHFFFAOYSA-N
XLogP2.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-hexan-3-yloxy-4-oxobutanoic acid
CID 87375600
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
hexan-3-yl 5-chloro-5-oxopentanoate
CID 91714512
4-hexanoyloxyhexanoic acid
CID 91375951
21-tetracosanoyloxytetracosanoic acid
CID 133051713
14-tetradecanoyloxyheptadecanoic acid
CID 133048406
7-hexadecanoyloxydecanoic acid
CID 138202190

Frequently Asked Questions

What is the IUPAC name of 5-hexan-3-yloxy-5-oxopentanoic acid?
The IUPAC name of 5-hexan-3-yloxy-5-oxopentanoic acid (CID 87743256) is 5-hexan-3-yloxy-5-oxopentanoic acid.
What is the SMILES notation for 5-hexan-3-yloxy-5-oxopentanoic acid?
The canonical SMILES for 5-hexan-3-yloxy-5-oxopentanoic acid is CCCC(CC)OC(=O)CCCC(=O)O.
What is the InChIKey of 5-hexan-3-yloxy-5-oxopentanoic acid?
The InChIKey is OHQQLTHQKKAOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-3-6-9(4-2)15-11(14)8-5-7-10(12)13/h9H,3-8H2,1-2H3,(H,12,13).
What are the key properties of 5-hexan-3-yloxy-5-oxopentanoic acid?
5-hexan-3-yloxy-5-oxopentanoic acid has a molecular weight of 216.28 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexan-3-yloxy-5-oxopentanoic acid is sourced from PubChem (CID 87743256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).