2-(6,6-dimethyloxan-2-yl)acetic acid

C9H16O3 — CID 126971454

IUPAC2-(6,6-dimethyloxan-2-yl)acetic acid
SMILESCC1(C)CCCC(CC(=O)O)O1
InChIInChI=1S/C9H16O3/c1-9(2)5-3-4-7(12-9)6-8(10)11/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyABAWSZAUGYRCFD-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.81
Rot. Bonds2

About 2-(6,6-dimethyloxan-2-yl)acetic acid

2-(6,6-dimethyloxan-2-yl)acetic acid (PubChem CID 126971454) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-(6,6-dimethyloxan-2-yl)acetic acid.

Molecular Properties

Compound Name2-(6,6-dimethyloxan-2-yl)acetic acid
PubChem CID126971454
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-(6,6-dimethyloxan-2-yl)acetic acid
SMILESCC1(C)CCCC(CC(=O)O)O1
InChIInChI=1S/C9H16O3/c1-9(2)5-3-4-7(12-9)6-8(10)11/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyABAWSZAUGYRCFD-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(6,6-dimethyloxan-2-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6,6-dimethyloxan-2-yl)acetic acid?
The IUPAC name of 2-(6,6-dimethyloxan-2-yl)acetic acid (CID 126971454) is 2-(6,6-dimethyloxan-2-yl)acetic acid.
What is the SMILES notation for 2-(6,6-dimethyloxan-2-yl)acetic acid?
The canonical SMILES for 2-(6,6-dimethyloxan-2-yl)acetic acid is CC1(C)CCCC(CC(=O)O)O1.
What is the InChIKey of 2-(6,6-dimethyloxan-2-yl)acetic acid?
The InChIKey is ABAWSZAUGYRCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-9(2)5-3-4-7(12-9)6-8(10)11/h7H,3-6H2,1-2H3,(H,10,11).
What are the key properties of 2-(6,6-dimethyloxan-2-yl)acetic acid?
2-(6,6-dimethyloxan-2-yl)acetic acid has a molecular weight of 172.22 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-dimethyloxan-2-yl)acetic acid is sourced from PubChem (CID 126971454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).