2-[4-(diethylamino)-2,2-dimethyloxan-4-yl]acetic acid

C13H25NO3 — CID 64526617

IUPAC2-[4-(diethylamino)-2,2-dimethyloxan-4-yl]acetic acid
SMILESCCN(CC)C1(CC(=O)O)CCOC(C)(C)C1
InChIInChI=1S/C13H25NO3/c1-5-14(6-2)13(9-11(15)16)7-8-17-12(3,4)10-13/h5-10H2,1-4H3,(H,15,16)
InChIKeyBMTGMAYXFXRQTF-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.13
Rot. Bonds5

About 2-[4-(diethylamino)-2,2-dimethyloxan-4-yl]acetic acid

2-[4-(diethylamino)-2,2-dimethyloxan-4-yl]acetic acid (PubChem CID 64526617) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[4-(diethylamino)-2,2-dimethyloxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(diethylamino)-2,2-dimethyloxan-4-yl]acetic acid
PubChem CID64526617
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name2-[4-(diethylamino)-2,2-dimethyloxan-4-yl]acetic acid
SMILESCCN(CC)C1(CC(=O)O)CCOC(C)(C)C1
InChIInChI=1S/C13H25NO3/c1-5-14(6-2)13(9-11(15)16)7-8-17-12(3,4)10-13/h5-10H2,1-4H3,(H,15,16)
InChIKeyBMTGMAYXFXRQTF-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)-2,2-dimethyloxan-4-yl]acetic acid?
The IUPAC name of 2-[4-(diethylamino)-2,2-dimethyloxan-4-yl]acetic acid (CID 64526617) is 2-[4-(diethylamino)-2,2-dimethyloxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-(diethylamino)-2,2-dimethyloxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-(diethylamino)-2,2-dimethyloxan-4-yl]acetic acid is CCN(CC)C1(CC(=O)O)CCOC(C)(C)C1.
What is the InChIKey of 2-[4-(diethylamino)-2,2-dimethyloxan-4-yl]acetic acid?
The InChIKey is BMTGMAYXFXRQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-5-14(6-2)13(9-11(15)16)7-8-17-12(3,4)10-13/h5-10H2,1-4H3,(H,15,16).
What are the key properties of 2-[4-(diethylamino)-2,2-dimethyloxan-4-yl]acetic acid?
2-[4-(diethylamino)-2,2-dimethyloxan-4-yl]acetic acid has a molecular weight of 243.35 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)-2,2-dimethyloxan-4-yl]acetic acid is sourced from PubChem (CID 64526617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).