2-[4-(diethylamino)-2-ethyloxan-4-yl]acetic acid

C13H25NO3 — CID 64526424

IUPAC2-[4-(diethylamino)-2-ethyloxan-4-yl]acetic acid
SMILESCCC1CC(CC(=O)O)(N(CC)CC)CCO1
InChIInChI=1S/C13H25NO3/c1-4-11-9-13(7-8-17-11,10-12(15)16)14(5-2)6-3/h11H,4-10H2,1-3H3,(H,15,16)
InChIKeyMYSQAXJRLGWKEX-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.13
Rot. Bonds6

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

2-[4-(diethylamino)-2-ethyloxan-4-yl]acetic acid (PubChem CID 64526424) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[4-(diethylamino)-2-ethyloxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(diethylamino)-2-ethyloxan-4-yl]acetic acid
PubChem CID64526424
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name2-[4-(diethylamino)-2-ethyloxan-4-yl]acetic acid
SMILESCCC1CC(CC(=O)O)(N(CC)CC)CCO1
InChIInChI=1S/C13H25NO3/c1-4-11-9-13(7-8-17-11,10-12(15)16)14(5-2)6-3/h11H,4-10H2,1-3H3,(H,15,16)
InChIKeyMYSQAXJRLGWKEX-UHFFFAOYSA-N
XLogP2.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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-ethyloxan-4-yl]acetic acid?
The IUPAC name of 2-[4-(diethylamino)-2-ethyloxan-4-yl]acetic acid (CID 64526424) is 2-[4-(diethylamino)-2-ethyloxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-(diethylamino)-2-ethyloxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-(diethylamino)-2-ethyloxan-4-yl]acetic acid is CCC1CC(CC(=O)O)(N(CC)CC)CCO1.
What is the InChIKey of 2-[4-(diethylamino)-2-ethyloxan-4-yl]acetic acid?
The InChIKey is MYSQAXJRLGWKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-4-11-9-13(7-8-17-11,10-12(15)16)14(5-2)6-3/h11H,4-10H2,1-3H3,(H,15,16).
What are the key properties of 2-[4-(diethylamino)-2-ethyloxan-4-yl]acetic acid?
2-[4-(diethylamino)-2-ethyloxan-4-yl]acetic acid has a molecular weight of 243.35 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)-2-ethyloxan-4-yl]acetic acid is sourced from PubChem (CID 64526424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).