2-[(2S,6R)-2,6-dimethyloxan-4-yl]acetic acid

C9H16O3 — CID 51980073

IUPAC2-[(2S,6R)-2,6-dimethyloxan-4-yl]acetic acid
SMILESC[C@@H]1CC(CC(=O)O)C[C@H](C)O1
InChIInChI=1S/C9H16O3/c1-6-3-8(5-9(10)11)4-7(2)12-6/h6-8H,3-5H2,1-2H3,(H,10,11)/t6-,7+,8?
InChIKeyBKTNOWDCQOFYEY-DHBOJHSNSA-N
MW172.22 g/mol
LogP1.66
Rot. Bonds2

About 2-[(2S,6R)-2,6-dimethyloxan-4-yl]acetic acid

2-[(2S,6R)-2,6-dimethyloxan-4-yl]acetic acid (PubChem CID 51980073) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-[(2S,6R)-2,6-dimethyloxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,6R)-2,6-dimethyloxan-4-yl]acetic acid
PubChem CID51980073
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-[(2S,6R)-2,6-dimethyloxan-4-yl]acetic acid
SMILESC[C@@H]1CC(CC(=O)O)C[C@H](C)O1
InChIInChI=1S/C9H16O3/c1-6-3-8(5-9(10)11)4-7(2)12-6/h6-8H,3-5H2,1-2H3,(H,10,11)/t6-,7+,8?
InChIKeyBKTNOWDCQOFYEY-DHBOJHSNSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-2,6-dimethyloxan-4-yl]acetic acid?
The IUPAC name of 2-[(2S,6R)-2,6-dimethyloxan-4-yl]acetic acid (CID 51980073) is 2-[(2S,6R)-2,6-dimethyloxan-4-yl]acetic acid.
What is the SMILES notation for 2-[(2S,6R)-2,6-dimethyloxan-4-yl]acetic acid?
The canonical SMILES for 2-[(2S,6R)-2,6-dimethyloxan-4-yl]acetic acid is C[C@@H]1CC(CC(=O)O)C[C@H](C)O1.
What is the InChIKey of 2-[(2S,6R)-2,6-dimethyloxan-4-yl]acetic acid?
The InChIKey is BKTNOWDCQOFYEY-DHBOJHSNSA-N. The full InChI is InChI=1S/C9H16O3/c1-6-3-8(5-9(10)11)4-7(2)12-6/h6-8H,3-5H2,1-2H3,(H,10,11)/t6-,7+,8?.
What are the key properties of 2-[(2S,6R)-2,6-dimethyloxan-4-yl]acetic acid?
2-[(2S,6R)-2,6-dimethyloxan-4-yl]acetic acid has a molecular weight of 172.22 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R)-2,6-dimethyloxan-4-yl]acetic acid is sourced from PubChem (CID 51980073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).