3-amino-5-methyl-1-(oxan-4-yl)heptan-4-one;ethane

C15H31NO2 — CID 142239628

IUPAC3-amino-5-methyl-1-(oxan-4-yl)heptan-4-one;ethane
SMILESCC.CCC(C)C(=O)C(N)CCC1CCOCC1
InChIInChI=1S/C13H25NO2.C2H6/c1-3-10(2)13(15)12(14)5-4-11-6-8-16-9-7-11;1-2/h10-12H,3-9,14H2,1-2H3;1-2H3
InChIKeyBZBUONRONPNRFI-UHFFFAOYSA-N
MW257.42 g/mol
LogP3.16
Rot. Bonds6

About 3-amino-5-methyl-1-(oxan-4-yl)heptan-4-one;ethane

3-amino-5-methyl-1-(oxan-4-yl)heptan-4-one;ethane (PubChem CID 142239628) has the molecular formula C15H31NO2 and a molecular weight of 257.42 g/mol. Its IUPAC name is 3-amino-5-methyl-1-(oxan-4-yl)heptan-4-one;ethane.

Molecular Properties

Compound Name3-amino-5-methyl-1-(oxan-4-yl)heptan-4-one;ethane
PubChem CID142239628
Molecular FormulaC15H31NO2
Molecular Weight257.42 g/mol
Exact Mass257.24
IUPAC Name3-amino-5-methyl-1-(oxan-4-yl)heptan-4-one;ethane
SMILESCC.CCC(C)C(=O)C(N)CCC1CCOCC1
InChIInChI=1S/C13H25NO2.C2H6/c1-3-10(2)13(15)12(14)5-4-11-6-8-16-9-7-11;1-2/h10-12H,3-9,14H2,1-2H3;1-2H3
InChIKeyBZBUONRONPNRFI-UHFFFAOYSA-N
XLogP3.16
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methyl-1-(oxan-4-yl)heptan-4-one;ethane?
The IUPAC name of 3-amino-5-methyl-1-(oxan-4-yl)heptan-4-one;ethane (CID 142239628) is 3-amino-5-methyl-1-(oxan-4-yl)heptan-4-one;ethane.
What is the SMILES notation for 3-amino-5-methyl-1-(oxan-4-yl)heptan-4-one;ethane?
The canonical SMILES for 3-amino-5-methyl-1-(oxan-4-yl)heptan-4-one;ethane is CC.CCC(C)C(=O)C(N)CCC1CCOCC1.
What is the InChIKey of 3-amino-5-methyl-1-(oxan-4-yl)heptan-4-one;ethane?
The InChIKey is BZBUONRONPNRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2.C2H6/c1-3-10(2)13(15)12(14)5-4-11-6-8-16-9-7-11;1-2/h10-12H,3-9,14H2,1-2H3;1-2H3.
What are the key properties of 3-amino-5-methyl-1-(oxan-4-yl)heptan-4-one;ethane?
3-amino-5-methyl-1-(oxan-4-yl)heptan-4-one;ethane has a molecular weight of 257.42 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methyl-1-(oxan-4-yl)heptan-4-one;ethane is sourced from PubChem (CID 142239628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).