6-amino-1-(3,4-dihydro-2H-pyran-6-yl)-4-ethylhexan-1-one

C13H23NO2 — CID 102648378

IUPAC6-amino-1-(3,4-dihydro-2H-pyran-6-yl)-4-ethylhexan-1-one
SMILESCCC(CCN)CCC(=O)C1=CCCCO1
InChIInChI=1S/C13H23NO2/c1-2-11(8-9-14)6-7-12(15)13-5-3-4-10-16-13/h5,11H,2-4,6-10,14H2,1H3
InChIKeyPCVZBLJVEPNHOR-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.40
Rot. Bonds7

About 6-amino-1-(3,4-dihydro-2H-pyran-6-yl)-4-ethylhexan-1-one

6-amino-1-(3,4-dihydro-2H-pyran-6-yl)-4-ethylhexan-1-one (PubChem CID 102648378) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 6-amino-1-(3,4-dihydro-2H-pyran-6-yl)-4-ethylhexan-1-one.

Molecular Properties

Compound Name6-amino-1-(3,4-dihydro-2H-pyran-6-yl)-4-ethylhexan-1-one
PubChem CID102648378
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name6-amino-1-(3,4-dihydro-2H-pyran-6-yl)-4-ethylhexan-1-one
SMILESCCC(CCN)CCC(=O)C1=CCCCO1
InChIInChI=1S/C13H23NO2/c1-2-11(8-9-14)6-7-12(15)13-5-3-4-10-16-13/h5,11H,2-4,6-10,14H2,1H3
InChIKeyPCVZBLJVEPNHOR-UHFFFAOYSA-N
XLogP2.40
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(3,4-dihydro-2H-pyran-6-yl)-4-ethylhexan-1-one?
The IUPAC name of 6-amino-1-(3,4-dihydro-2H-pyran-6-yl)-4-ethylhexan-1-one (CID 102648378) is 6-amino-1-(3,4-dihydro-2H-pyran-6-yl)-4-ethylhexan-1-one.
What is the SMILES notation for 6-amino-1-(3,4-dihydro-2H-pyran-6-yl)-4-ethylhexan-1-one?
The canonical SMILES for 6-amino-1-(3,4-dihydro-2H-pyran-6-yl)-4-ethylhexan-1-one is CCC(CCN)CCC(=O)C1=CCCCO1.
What is the InChIKey of 6-amino-1-(3,4-dihydro-2H-pyran-6-yl)-4-ethylhexan-1-one?
The InChIKey is PCVZBLJVEPNHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-2-11(8-9-14)6-7-12(15)13-5-3-4-10-16-13/h5,11H,2-4,6-10,14H2,1H3.
What are the key properties of 6-amino-1-(3,4-dihydro-2H-pyran-6-yl)-4-ethylhexan-1-one?
6-amino-1-(3,4-dihydro-2H-pyran-6-yl)-4-ethylhexan-1-one has a molecular weight of 225.33 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(3,4-dihydro-2H-pyran-6-yl)-4-ethylhexan-1-one is sourced from PubChem (CID 102648378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).