3-amino-1,6-dimethoxyhexan-2-one

C8H17NO3 — CID 116593700

IUPAC3-amino-1,6-dimethoxyhexan-2-one
SMILESCOCCCC(N)C(=O)COC
InChIInChI=1S/C8H17NO3/c1-11-5-3-4-7(9)8(10)6-12-2/h7H,3-6,9H2,1-2H3
InChIKeyQWJZIESTSJOCHR-UHFFFAOYSA-N
MW175.23 g/mol
LogP-0.04
Rot. Bonds7

About 3-amino-1,6-dimethoxyhexan-2-one

3-amino-1,6-dimethoxyhexan-2-one (PubChem CID 116593700) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 3-amino-1,6-dimethoxyhexan-2-one.

Molecular Properties

Compound Name3-amino-1,6-dimethoxyhexan-2-one
PubChem CID116593700
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Name3-amino-1,6-dimethoxyhexan-2-one
SMILESCOCCCC(N)C(=O)COC
InChIInChI=1S/C8H17NO3/c1-11-5-3-4-7(9)8(10)6-12-2/h7H,3-6,9H2,1-2H3
InChIKeyQWJZIESTSJOCHR-UHFFFAOYSA-N
XLogP-0.04
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-methoxypentanoic acid
CID 18361135
5-amino-8-methoxy-2-methyloct-1-en-4-one
CID 116593842
4-amino-1-methoxy-7-methyldecan-5-one
CID 116593750
4-amino-7-methoxyhept-1-en-3-one
CID 116593727
5-amino-1-ethylsulfonyl-8-methoxyoctan-4-one
CID 116593760
2-amino-5-methoxy-N-(3-methoxypropyl)pentanamide
CID 81081158
2-amino-N-(2-hydroxyethyl)-5-methoxy-N-methylpentanamide
CID 81082818
1-(4-acetylpiperazin-1-yl)-2-amino-5-methoxypentan-1-one
CID 81082869
2-amino-5-methoxy-N-(3-methoxypropyl)-N-methylpentanamide
CID 81088448
3-amino-6-methoxy-1-(1,3-thiazol-5-yl)hexan-2-one
CID 116593776
2-amino-5-methoxy-1-(4-methylpiperazin-1-yl)pentan-1-one
CID 81081223
2-amino-5-methoxy-N-propylpentanamide
CID 81082005

Frequently Asked Questions

What is the IUPAC name of 3-amino-1,6-dimethoxyhexan-2-one?
The IUPAC name of 3-amino-1,6-dimethoxyhexan-2-one (CID 116593700) is 3-amino-1,6-dimethoxyhexan-2-one.
What is the SMILES notation for 3-amino-1,6-dimethoxyhexan-2-one?
The canonical SMILES for 3-amino-1,6-dimethoxyhexan-2-one is COCCCC(N)C(=O)COC.
What is the InChIKey of 3-amino-1,6-dimethoxyhexan-2-one?
The InChIKey is QWJZIESTSJOCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3/c1-11-5-3-4-7(9)8(10)6-12-2/h7H,3-6,9H2,1-2H3.
What are the key properties of 3-amino-1,6-dimethoxyhexan-2-one?
3-amino-1,6-dimethoxyhexan-2-one has a molecular weight of 175.23 g/mol, XLogP of -0.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1,6-dimethoxyhexan-2-one is sourced from PubChem (CID 116593700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).