3-(2-methoxy-2-oxoethyl)hexanoic acid

C9H16O4 — CID 550227

IUPAC3-(2-methoxy-2-oxoethyl)hexanoic acid
SMILESCCCC(CC(=O)O)CC(=O)OC
InChIInChI=1S/C9H16O4/c1-3-4-7(5-8(10)11)6-9(12)13-2/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyZMJKEEVRMOSAMX-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.44
Rot. Bonds6

About 3-(2-methoxy-2-oxoethyl)hexanoic acid

3-(2-methoxy-2-oxoethyl)hexanoic acid (PubChem CID 550227) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 3-(2-methoxy-2-oxoethyl)hexanoic acid.

Molecular Properties

Compound Name3-(2-methoxy-2-oxoethyl)hexanoic acid
PubChem CID550227
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name3-(2-methoxy-2-oxoethyl)hexanoic acid
SMILESCCCC(CC(=O)O)CC(=O)OC
InChIInChI=1S/C9H16O4/c1-3-4-7(5-8(10)11)6-9(12)13-2/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyZMJKEEVRMOSAMX-UHFFFAOYSA-N
XLogP1.44
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 ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-2-oxoethyl)hexanoic acid?
The IUPAC name of 3-(2-methoxy-2-oxoethyl)hexanoic acid (CID 550227) is 3-(2-methoxy-2-oxoethyl)hexanoic acid.
What is the SMILES notation for 3-(2-methoxy-2-oxoethyl)hexanoic acid?
The canonical SMILES for 3-(2-methoxy-2-oxoethyl)hexanoic acid is CCCC(CC(=O)O)CC(=O)OC.
What is the InChIKey of 3-(2-methoxy-2-oxoethyl)hexanoic acid?
The InChIKey is ZMJKEEVRMOSAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-3-4-7(5-8(10)11)6-9(12)13-2/h7H,3-6H2,1-2H3,(H,10,11).
What are the key properties of 3-(2-methoxy-2-oxoethyl)hexanoic acid?
3-(2-methoxy-2-oxoethyl)hexanoic acid has a molecular weight of 188.22 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-2-oxoethyl)hexanoic acid is sourced from PubChem (CID 550227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).