7-amino-3-methoxyheptan-2-one

C8H17NO2 — CID 123659207

IUPAC7-amino-3-methoxyheptan-2-one
SMILESCOC(CCCCN)C(C)=O
InChIInChI=1S/C8H17NO2/c1-7(10)8(11-2)5-3-4-6-9/h8H,3-6,9H2,1-2H3
InChIKeySQBLJECMPKYPGR-UHFFFAOYSA-N
MW159.23 g/mol
LogP0.72
Rot. Bonds6

About 7-amino-3-methoxyheptan-2-one

7-amino-3-methoxyheptan-2-one (PubChem CID 123659207) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is 7-amino-3-methoxyheptan-2-one.

Molecular Properties

Compound Name7-amino-3-methoxyheptan-2-one
PubChem CID123659207
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name7-amino-3-methoxyheptan-2-one
SMILESCOC(CCCCN)C(C)=O
InChIInChI=1S/C8H17NO2/c1-7(10)8(11-2)5-3-4-6-9/h8H,3-6,9H2,1-2H3
InChIKeySQBLJECMPKYPGR-UHFFFAOYSA-N
XLogP0.72
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Amino-5-ethoxynonan-4-one
CID 87592166
7-Amino-1-ethoxyheptan-2-one
CID 116549919
7-Amino-1-methoxyheptan-2-one
CID 116549962
Butan-1-amine;2-methoxycyclohexan-1-one
CID 132247396
(5S)-7-amino-5-pentoxyheptan-2-one
CID 142863449
(6-Amino-1-oxohexan-2-yl) cyanate;methoxymethane
CID 145433460
7-Amino-1-ethoxyheptan-2-one;methane
CID 160472658
3-(5-Aminopentoxy)butan-2-one
CID 82352874
7-Amino-1-propan-2-yloxyheptan-2-one
CID 116549957
7-Amino-1-propoxyheptan-2-one
CID 116550065
8-Amino-1-ethoxyoctan-2-one
CID 116551394
8-Amino-1-propan-2-yloxyoctan-2-one
CID 116551436

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-methoxyheptan-2-one?
The IUPAC name of 7-amino-3-methoxyheptan-2-one (CID 123659207) is 7-amino-3-methoxyheptan-2-one.
What is the SMILES notation for 7-amino-3-methoxyheptan-2-one?
The canonical SMILES for 7-amino-3-methoxyheptan-2-one is COC(CCCCN)C(C)=O.
What is the InChIKey of 7-amino-3-methoxyheptan-2-one?
The InChIKey is SQBLJECMPKYPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2/c1-7(10)8(11-2)5-3-4-6-9/h8H,3-6,9H2,1-2H3.
What are the key properties of 7-amino-3-methoxyheptan-2-one?
7-amino-3-methoxyheptan-2-one has a molecular weight of 159.23 g/mol, XLogP of 0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-methoxyheptan-2-one is sourced from PubChem (CID 123659207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).