2-[4-(dimethylamino)-2-propyloxan-4-yl]acetic acid

C12H23NO3 — CID 64526984

IUPAC2-[4-(dimethylamino)-2-propyloxan-4-yl]acetic acid
SMILESCCCC1CC(CC(=O)O)(N(C)C)CCO1
InChIInChI=1S/C12H23NO3/c1-4-5-10-8-12(13(2)3,6-7-16-10)9-11(14)15/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyHOYVVTWSMNFFJT-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.74
Rot. Bonds5

About 2-[4-(dimethylamino)-2-propyloxan-4-yl]acetic acid

2-[4-(dimethylamino)-2-propyloxan-4-yl]acetic acid (PubChem CID 64526984) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-2-propyloxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)-2-propyloxan-4-yl]acetic acid
PubChem CID64526984
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name2-[4-(dimethylamino)-2-propyloxan-4-yl]acetic acid
SMILESCCCC1CC(CC(=O)O)(N(C)C)CCO1
InChIInChI=1S/C12H23NO3/c1-4-5-10-8-12(13(2)3,6-7-16-10)9-11(14)15/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyHOYVVTWSMNFFJT-UHFFFAOYSA-N
XLogP1.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-2-propyloxan-4-yl]acetic acid?
The IUPAC name of 2-[4-(dimethylamino)-2-propyloxan-4-yl]acetic acid (CID 64526984) is 2-[4-(dimethylamino)-2-propyloxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-(dimethylamino)-2-propyloxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-(dimethylamino)-2-propyloxan-4-yl]acetic acid is CCCC1CC(CC(=O)O)(N(C)C)CCO1.
What is the InChIKey of 2-[4-(dimethylamino)-2-propyloxan-4-yl]acetic acid?
The InChIKey is HOYVVTWSMNFFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-4-5-10-8-12(13(2)3,6-7-16-10)9-11(14)15/h10H,4-9H2,1-3H3,(H,14,15).
What are the key properties of 2-[4-(dimethylamino)-2-propyloxan-4-yl]acetic acid?
2-[4-(dimethylamino)-2-propyloxan-4-yl]acetic acid has a molecular weight of 229.32 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-2-propyloxan-4-yl]acetic acid is sourced from PubChem (CID 64526984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).