4-aminooctane-2,7-dione

C8H15NO2 — CID 89306348

IUPAC4-aminooctane-2,7-dione
SMILESCC(=O)CCC(N)CC(C)=O
InChIInChI=1S/C8H15NO2/c1-6(10)3-4-8(9)5-7(2)11/h8H,3-5,9H2,1-2H3
InChIKeyGTWYJQQKVNXJOP-UHFFFAOYSA-N
MW157.21 g/mol
LogP0.66
Rot. Bonds5

About 4-aminooctane-2,7-dione

4-aminooctane-2,7-dione (PubChem CID 89306348) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 4-aminooctane-2,7-dione.

Molecular Properties

Compound Name4-aminooctane-2,7-dione
PubChem CID89306348
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name4-aminooctane-2,7-dione
SMILESCC(=O)CCC(N)CC(C)=O
InChIInChI=1S/C8H15NO2/c1-6(10)3-4-8(9)5-7(2)11/h8H,3-5,9H2,1-2H3
InChIKeyGTWYJQQKVNXJOP-UHFFFAOYSA-N
XLogP0.66
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-5-amino-2,7-dioxooctanamide
CID 135189804
5-amino-7-hydroxyheptan-2-one
CID 175205558
5,8,10-triaminodecan-2-one
CID 15920060
5,9-diaminononan-2-one
CID 175346024
(3R)-3-aminoheptane-2,6-dione
CID 154592232
3-aminoheptane-2,6-dione;propane
CID 155584486
(2S)-2-amino-5-oxohexanoyl bromide
CID 142977987
5-amino-6-phenylhexan-2-one
CID 90094782
4-nitrooctane-2,7-dione
CID 11019598
(5S)-5-hydroxyhexan-2-one
CID 11491928
N-(1-amino-4-oxopentoxy)acetamide
CID 87260245
hexane-2,5-dione
CID 8035

Frequently Asked Questions

What is the IUPAC name of 4-aminooctane-2,7-dione?
The IUPAC name of 4-aminooctane-2,7-dione (CID 89306348) is 4-aminooctane-2,7-dione.
What is the SMILES notation for 4-aminooctane-2,7-dione?
The canonical SMILES for 4-aminooctane-2,7-dione is CC(=O)CCC(N)CC(C)=O.
What is the InChIKey of 4-aminooctane-2,7-dione?
The InChIKey is GTWYJQQKVNXJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-6(10)3-4-8(9)5-7(2)11/h8H,3-5,9H2,1-2H3.
What are the key properties of 4-aminooctane-2,7-dione?
4-aminooctane-2,7-dione has a molecular weight of 157.21 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminooctane-2,7-dione is sourced from PubChem (CID 89306348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).