1-(2-aminoethoxy)pentane-2,3-dione

C7H13NO3 — CID 54332959

IUPAC1-(2-aminoethoxy)pentane-2,3-dione
SMILESCCC(=O)C(=O)COCCN
InChIInChI=1S/C7H13NO3/c1-2-6(9)7(10)5-11-4-3-8/h2-5,8H2,1H3
InChIKeySZPVXUNUNZMHSK-UHFFFAOYSA-N
MW159.19 g/mol
LogP-0.49
Rot. Bonds6

About 1-(2-aminoethoxy)pentane-2,3-dione

1-(2-aminoethoxy)pentane-2,3-dione (PubChem CID 54332959) has the molecular formula C7H13NO3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 1-(2-aminoethoxy)pentane-2,3-dione.

Molecular Properties

Compound Name1-(2-aminoethoxy)pentane-2,3-dione
PubChem CID54332959
Molecular FormulaC7H13NO3
Molecular Weight159.19 g/mol
Exact Mass159.09
IUPAC Name1-(2-aminoethoxy)pentane-2,3-dione
SMILESCCC(=O)C(=O)COCCN
InChIInChI=1S/C7H13NO3/c1-2-6(9)7(10)5-11-4-3-8/h2-5,8H2,1H3
InChIKeySZPVXUNUNZMHSK-UHFFFAOYSA-N
XLogP-0.49
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethoxy)pentane-2,3-dione?
The IUPAC name of 1-(2-aminoethoxy)pentane-2,3-dione (CID 54332959) is 1-(2-aminoethoxy)pentane-2,3-dione.
What is the SMILES notation for 1-(2-aminoethoxy)pentane-2,3-dione?
The canonical SMILES for 1-(2-aminoethoxy)pentane-2,3-dione is CCC(=O)C(=O)COCCN.
What is the InChIKey of 1-(2-aminoethoxy)pentane-2,3-dione?
The InChIKey is SZPVXUNUNZMHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-2-6(9)7(10)5-11-4-3-8/h2-5,8H2,1H3.
What are the key properties of 1-(2-aminoethoxy)pentane-2,3-dione?
1-(2-aminoethoxy)pentane-2,3-dione has a molecular weight of 159.19 g/mol, XLogP of -0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethoxy)pentane-2,3-dione is sourced from PubChem (CID 54332959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).