7-(6-aminohexoxy)heptan-2-one

C13H27NO2 — CID 146201806

IUPAC7-(6-aminohexoxy)heptan-2-one
SMILESCC(=O)CCCCCOCCCCCCN
InChIInChI=1S/C13H27NO2/c1-13(15)9-5-4-8-12-16-11-7-3-2-6-10-14/h2-12,14H2,1H3
InChIKeyQRPOTJJVGMGZCW-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.67
Rot. Bonds12

About 7-(6-aminohexoxy)heptan-2-one

7-(6-aminohexoxy)heptan-2-one (PubChem CID 146201806) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 7-(6-aminohexoxy)heptan-2-one.

Molecular Properties

Compound Name7-(6-aminohexoxy)heptan-2-one
PubChem CID146201806
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name7-(6-aminohexoxy)heptan-2-one
SMILESCC(=O)CCCCCOCCCCCCN
InChIInChI=1S/C13H27NO2/c1-13(15)9-5-4-8-12-16-11-7-3-2-6-10-14/h2-12,14H2,1H3
InChIKeyQRPOTJJVGMGZCW-UHFFFAOYSA-N
XLogP2.67
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.67
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

7-hexoxyheptan-2-one
CID 122428493
11-butoxyundecan-2-one
CID 175547866
5-[2-[2-[2-(5-aminopentoxy)ethoxy]ethoxy]ethoxy]pentanoic acid
CID 137483570
9-(hydroxymethoxy)nonan-2-one
CID 171562629
6-[2-(2-propoxyethoxy)ethoxy]hexan-2-one
CID 58427327
11-(11-aminoundecoxy)undecan-1-amine
CID 19099845
pentadecane-2,14-dione
CID 10966641
docosane-2,21-dione
CID 537416
7-(2-methylpropoxy)heptan-2-one
CID 170366767
6-(2,2,2-trifluoroethoxy)hexan-2-one
CID 43793499
17-methoxyheptadecan-2-one
CID 59530855
6-[2-(2-methoxyethoxy)ethoxy]hexan-1-amine
CID 104566819

Frequently Asked Questions

What is the IUPAC name of 7-(6-aminohexoxy)heptan-2-one?
The IUPAC name of 7-(6-aminohexoxy)heptan-2-one (CID 146201806) is 7-(6-aminohexoxy)heptan-2-one.
What is the SMILES notation for 7-(6-aminohexoxy)heptan-2-one?
The canonical SMILES for 7-(6-aminohexoxy)heptan-2-one is CC(=O)CCCCCOCCCCCCN.
What is the InChIKey of 7-(6-aminohexoxy)heptan-2-one?
The InChIKey is QRPOTJJVGMGZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-13(15)9-5-4-8-12-16-11-7-3-2-6-10-14/h2-12,14H2,1H3.
What are the key properties of 7-(6-aminohexoxy)heptan-2-one?
7-(6-aminohexoxy)heptan-2-one has a molecular weight of 229.36 g/mol, XLogP of 2.67, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-aminohexoxy)heptan-2-one is sourced from PubChem (CID 146201806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).