(2S,3R,4R)-2,4-dimethyl-3-(oxan-2-yloxy)hexanoic acid

C13H24O4 — CID 162397394

IUPAC(2S,3R,4R)-2,4-dimethyl-3-(oxan-2-yloxy)hexanoic acid
SMILESCC[C@@H](C)[C@@H](OC1CCCCO1)[C@H](C)C(=O)O
InChIInChI=1S/C13H24O4/c1-4-9(2)12(10(3)13(14)15)17-11-7-5-6-8-16-11/h9-12H,4-8H2,1-3H3,(H,14,15)/t9-,10+,11?,12-/m1/s1
InChIKeyIYBOKQFDIKUOTF-AYLPWXGPSA-N
MW244.33 g/mol
LogP2.66
Rot. Bonds6

About (2S,3R,4R)-2,4-dimethyl-3-(oxan-2-yloxy)hexanoic acid

(2S,3R,4R)-2,4-dimethyl-3-(oxan-2-yloxy)hexanoic acid (PubChem CID 162397394) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is (2S,3R,4R)-2,4-dimethyl-3-(oxan-2-yloxy)hexanoic acid.

Molecular Properties

Compound Name(2S,3R,4R)-2,4-dimethyl-3-(oxan-2-yloxy)hexanoic acid
PubChem CID162397394
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name(2S,3R,4R)-2,4-dimethyl-3-(oxan-2-yloxy)hexanoic acid
SMILESCC[C@@H](C)[C@@H](OC1CCCCO1)[C@H](C)C(=O)O
InChIInChI=1S/C13H24O4/c1-4-9(2)12(10(3)13(14)15)17-11-7-5-6-8-16-11/h9-12H,4-8H2,1-3H3,(H,14,15)/t9-,10+,11?,12-/m1/s1
InChIKeyIYBOKQFDIKUOTF-AYLPWXGPSA-N
XLogP2.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-2,4-dimethyl-3-(oxan-2-yloxy)hexanoic acid?
The IUPAC name of (2S,3R,4R)-2,4-dimethyl-3-(oxan-2-yloxy)hexanoic acid (CID 162397394) is (2S,3R,4R)-2,4-dimethyl-3-(oxan-2-yloxy)hexanoic acid.
What is the SMILES notation for (2S,3R,4R)-2,4-dimethyl-3-(oxan-2-yloxy)hexanoic acid?
The canonical SMILES for (2S,3R,4R)-2,4-dimethyl-3-(oxan-2-yloxy)hexanoic acid is CC[C@@H](C)[C@@H](OC1CCCCO1)[C@H](C)C(=O)O.
What is the InChIKey of (2S,3R,4R)-2,4-dimethyl-3-(oxan-2-yloxy)hexanoic acid?
The InChIKey is IYBOKQFDIKUOTF-AYLPWXGPSA-N. The full InChI is InChI=1S/C13H24O4/c1-4-9(2)12(10(3)13(14)15)17-11-7-5-6-8-16-11/h9-12H,4-8H2,1-3H3,(H,14,15)/t9-,10+,11?,12-/m1/s1.
What are the key properties of (2S,3R,4R)-2,4-dimethyl-3-(oxan-2-yloxy)hexanoic acid?
(2S,3R,4R)-2,4-dimethyl-3-(oxan-2-yloxy)hexanoic acid has a molecular weight of 244.33 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-2,4-dimethyl-3-(oxan-2-yloxy)hexanoic acid is sourced from PubChem (CID 162397394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).