2-(2,2-dimethyl-4-propyloxan-4-yl)acetic acid

C12H22O3 — CID 71826229

IUPAC2-(2,2-dimethyl-4-propyloxan-4-yl)acetic acid
SMILESCCCC1(CC(=O)O)CCOC(C)(C)C1
InChIInChI=1S/C12H22O3/c1-4-5-12(8-10(13)14)6-7-15-11(2,3)9-12/h4-9H2,1-3H3,(H,13,14)
InChIKeyJFKRDLLWUDENQB-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.84
Rot. Bonds4

About 2-(2,2-dimethyl-4-propyloxan-4-yl)acetic acid

2-(2,2-dimethyl-4-propyloxan-4-yl)acetic acid (PubChem CID 71826229) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 2-(2,2-dimethyl-4-propyloxan-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2,2-dimethyl-4-propyloxan-4-yl)acetic acid
PubChem CID71826229
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name2-(2,2-dimethyl-4-propyloxan-4-yl)acetic acid
SMILESCCCC1(CC(=O)O)CCOC(C)(C)C1
InChIInChI=1S/C12H22O3/c1-4-5-12(8-10(13)14)6-7-15-11(2,3)9-12/h4-9H2,1-3H3,(H,13,14)
InChIKeyJFKRDLLWUDENQB-UHFFFAOYSA-N
XLogP2.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(2,2-dimethyl-4-propyloxan-4-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-(2,2-dimethyl-4-propyloxan-4-yl)acetic acid?
The IUPAC name of 2-(2,2-dimethyl-4-propyloxan-4-yl)acetic acid (CID 71826229) is 2-(2,2-dimethyl-4-propyloxan-4-yl)acetic acid.
What is the SMILES notation for 2-(2,2-dimethyl-4-propyloxan-4-yl)acetic acid?
The canonical SMILES for 2-(2,2-dimethyl-4-propyloxan-4-yl)acetic acid is CCCC1(CC(=O)O)CCOC(C)(C)C1.
What is the InChIKey of 2-(2,2-dimethyl-4-propyloxan-4-yl)acetic acid?
The InChIKey is JFKRDLLWUDENQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-4-5-12(8-10(13)14)6-7-15-11(2,3)9-12/h4-9H2,1-3H3,(H,13,14).
What are the key properties of 2-(2,2-dimethyl-4-propyloxan-4-yl)acetic acid?
2-(2,2-dimethyl-4-propyloxan-4-yl)acetic acid has a molecular weight of 214.30 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-4-propyloxan-4-yl)acetic acid is sourced from PubChem (CID 71826229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).