2,3-dimethyl-6-(oxolan-2-yl)hexanoic acid

C12H22O3 — CID 81007927

IUPAC2,3-dimethyl-6-(oxolan-2-yl)hexanoic acid
SMILESCC(CCCC1CCCO1)C(C)C(=O)O
InChIInChI=1S/C12H22O3/c1-9(10(2)12(13)14)5-3-6-11-7-4-8-15-11/h9-11H,3-8H2,1-2H3,(H,13,14)
InChIKeyXQAZECJZFZQGLJ-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.69
Rot. Bonds6

About 2,3-dimethyl-6-(oxolan-2-yl)hexanoic acid

2,3-dimethyl-6-(oxolan-2-yl)hexanoic acid (PubChem CID 81007927) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 2,3-dimethyl-6-(oxolan-2-yl)hexanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-6-(oxolan-2-yl)hexanoic acid
PubChem CID81007927
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name2,3-dimethyl-6-(oxolan-2-yl)hexanoic acid
SMILESCC(CCCC1CCCO1)C(C)C(=O)O
InChIInChI=1S/C12H22O3/c1-9(10(2)12(13)14)5-3-6-11-7-4-8-15-11/h9-11H,3-8H2,1-2H3,(H,13,14)
InChIKeyXQAZECJZFZQGLJ-UHFFFAOYSA-N
XLogP2.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-dimethyl-5-(oxolan-2-yl)pentanoic acid
CID 81008948
3-methyl-6-(oxolan-2-yl)hexan-2-ol
CID 65166050
(2S)-2-amino-5-(oxolan-2-yl)pentanoic acid
CID 106702722
2-(5-chloro-4-methylheptyl)oxolane
CID 65165898
2-(2-aminoethyl)-5-(oxolan-2-yl)pentanoic acid
CID 104681070
5-[(2R)-oxolan-2-yl]pentanoic acid
CID 67391734
6-amino-2-[3-(oxolan-2-yl)propyl]hexanoic acid
CID 104681592
4-methyl-2-[2-(oxolan-2-yl)ethyl]pentanoic acid
CID 65162425
2-[4-[5-(oxolan-2-yl)pentan-2-ylsulfanyl]pentyl]oxolane
CID 54448834
7-(oxolan-2-yl)heptanoic acid
CID 174977398
2-ethyl-4-(oxolan-2-yl)butanoic acid
CID 65161630
2-(2-methylphenyl)-5-(oxolan-2-yl)pentanoic acid
CID 79421580

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-6-(oxolan-2-yl)hexanoic acid?
The IUPAC name of 2,3-dimethyl-6-(oxolan-2-yl)hexanoic acid (CID 81007927) is 2,3-dimethyl-6-(oxolan-2-yl)hexanoic acid.
What is the SMILES notation for 2,3-dimethyl-6-(oxolan-2-yl)hexanoic acid?
The canonical SMILES for 2,3-dimethyl-6-(oxolan-2-yl)hexanoic acid is CC(CCCC1CCCO1)C(C)C(=O)O.
What is the InChIKey of 2,3-dimethyl-6-(oxolan-2-yl)hexanoic acid?
The InChIKey is XQAZECJZFZQGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-9(10(2)12(13)14)5-3-6-11-7-4-8-15-11/h9-11H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 2,3-dimethyl-6-(oxolan-2-yl)hexanoic acid?
2,3-dimethyl-6-(oxolan-2-yl)hexanoic acid has a molecular weight of 214.30 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-6-(oxolan-2-yl)hexanoic acid is sourced from PubChem (CID 81007927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).