5-methyl-3-(oxan-2-yloxy)hexanoic acid

C12H22O4 — CID 20759814

IUPAC5-methyl-3-(oxan-2-yloxy)hexanoic acid
SMILESCC(C)CC(CC(=O)O)OC1CCCCO1
InChIInChI=1S/C12H22O4/c1-9(2)7-10(8-11(13)14)16-12-5-3-4-6-15-12/h9-10,12H,3-8H2,1-2H3,(H,13,14)
InChIKeyYIJFZYJHSJCYDE-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.42
Rot. Bonds6

About 5-methyl-3-(oxan-2-yloxy)hexanoic acid

5-methyl-3-(oxan-2-yloxy)hexanoic acid (PubChem CID 20759814) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 5-methyl-3-(oxan-2-yloxy)hexanoic acid.

Molecular Properties

Compound Name5-methyl-3-(oxan-2-yloxy)hexanoic acid
PubChem CID20759814
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name5-methyl-3-(oxan-2-yloxy)hexanoic acid
SMILESCC(C)CC(CC(=O)O)OC1CCCCO1
InChIInChI=1S/C12H22O4/c1-9(2)7-10(8-11(13)14)16-12-5-3-4-6-15-12/h9-10,12H,3-8H2,1-2H3,(H,13,14)
InChIKeyYIJFZYJHSJCYDE-UHFFFAOYSA-N
XLogP2.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(oxan-2-yloxy)hexanoic acid?
The IUPAC name of 5-methyl-3-(oxan-2-yloxy)hexanoic acid (CID 20759814) is 5-methyl-3-(oxan-2-yloxy)hexanoic acid.
What is the SMILES notation for 5-methyl-3-(oxan-2-yloxy)hexanoic acid?
The canonical SMILES for 5-methyl-3-(oxan-2-yloxy)hexanoic acid is CC(C)CC(CC(=O)O)OC1CCCCO1.
What is the InChIKey of 5-methyl-3-(oxan-2-yloxy)hexanoic acid?
The InChIKey is YIJFZYJHSJCYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-9(2)7-10(8-11(13)14)16-12-5-3-4-6-15-12/h9-10,12H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 5-methyl-3-(oxan-2-yloxy)hexanoic acid?
5-methyl-3-(oxan-2-yloxy)hexanoic acid has a molecular weight of 230.30 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(oxan-2-yloxy)hexanoic acid is sourced from PubChem (CID 20759814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).