4-(dimethylamino)-3,3-dimethyl-4-(oxan-4-yl)butanoic acid

C13H25NO3 — CID 116908226

IUPAC4-(dimethylamino)-3,3-dimethyl-4-(oxan-4-yl)butanoic acid
SMILESCN(C)C(C1CCOCC1)C(C)(C)CC(=O)O
InChIInChI=1S/C13H25NO3/c1-13(2,9-11(15)16)12(14(3)4)10-5-7-17-8-6-10/h10,12H,5-9H2,1-4H3,(H,15,16)
InChIKeyQMNRJBXHEFOYOD-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.84
Rot. Bonds5

About 4-(dimethylamino)-3,3-dimethyl-4-(oxan-4-yl)butanoic acid

4-(dimethylamino)-3,3-dimethyl-4-(oxan-4-yl)butanoic acid (PubChem CID 116908226) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-(dimethylamino)-3,3-dimethyl-4-(oxan-4-yl)butanoic acid.

Molecular Properties

Compound Name4-(dimethylamino)-3,3-dimethyl-4-(oxan-4-yl)butanoic acid
PubChem CID116908226
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name4-(dimethylamino)-3,3-dimethyl-4-(oxan-4-yl)butanoic acid
SMILESCN(C)C(C1CCOCC1)C(C)(C)CC(=O)O
InChIInChI=1S/C13H25NO3/c1-13(2,9-11(15)16)12(14(3)4)10-5-7-17-8-6-10/h10,12H,5-9H2,1-4H3,(H,15,16)
InChIKeyQMNRJBXHEFOYOD-UHFFFAOYSA-N
XLogP1.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-3,3-dimethyl-4-(oxan-4-yl)butanoic acid?
The IUPAC name of 4-(dimethylamino)-3,3-dimethyl-4-(oxan-4-yl)butanoic acid (CID 116908226) is 4-(dimethylamino)-3,3-dimethyl-4-(oxan-4-yl)butanoic acid.
What is the SMILES notation for 4-(dimethylamino)-3,3-dimethyl-4-(oxan-4-yl)butanoic acid?
The canonical SMILES for 4-(dimethylamino)-3,3-dimethyl-4-(oxan-4-yl)butanoic acid is CN(C)C(C1CCOCC1)C(C)(C)CC(=O)O.
What is the InChIKey of 4-(dimethylamino)-3,3-dimethyl-4-(oxan-4-yl)butanoic acid?
The InChIKey is QMNRJBXHEFOYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-13(2,9-11(15)16)12(14(3)4)10-5-7-17-8-6-10/h10,12H,5-9H2,1-4H3,(H,15,16).
What are the key properties of 4-(dimethylamino)-3,3-dimethyl-4-(oxan-4-yl)butanoic acid?
4-(dimethylamino)-3,3-dimethyl-4-(oxan-4-yl)butanoic acid has a molecular weight of 243.35 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-3,3-dimethyl-4-(oxan-4-yl)butanoic acid is sourced from PubChem (CID 116908226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).