1-(butan-2-ylamino)-6-(oxan-4-yl)hexan-2-one

C15H29NO2 — CID 114193536

IUPAC1-(butan-2-ylamino)-6-(oxan-4-yl)hexan-2-one
SMILESCCC(C)NCC(=O)CCCCC1CCOCC1
InChIInChI=1S/C15H29NO2/c1-3-13(2)16-12-15(17)7-5-4-6-14-8-10-18-11-9-14/h13-14,16H,3-12H2,1-2H3
InChIKeyCESLWSKBUZTKIW-UHFFFAOYSA-N
MW255.40 g/mol
LogP2.93
Rot. Bonds9

About 1-(butan-2-ylamino)-6-(oxan-4-yl)hexan-2-one

1-(butan-2-ylamino)-6-(oxan-4-yl)hexan-2-one (PubChem CID 114193536) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is 1-(butan-2-ylamino)-6-(oxan-4-yl)hexan-2-one.

Molecular Properties

Compound Name1-(butan-2-ylamino)-6-(oxan-4-yl)hexan-2-one
PubChem CID114193536
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Name1-(butan-2-ylamino)-6-(oxan-4-yl)hexan-2-one
SMILESCCC(C)NCC(=O)CCCCC1CCOCC1
InChIInChI=1S/C15H29NO2/c1-3-13(2)16-12-15(17)7-5-4-6-14-8-10-18-11-9-14/h13-14,16H,3-12H2,1-2H3
InChIKeyCESLWSKBUZTKIW-UHFFFAOYSA-N
XLogP2.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 52.93
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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Frequently Asked Questions

What is the IUPAC name of 1-(butan-2-ylamino)-6-(oxan-4-yl)hexan-2-one?
The IUPAC name of 1-(butan-2-ylamino)-6-(oxan-4-yl)hexan-2-one (CID 114193536) is 1-(butan-2-ylamino)-6-(oxan-4-yl)hexan-2-one.
What is the SMILES notation for 1-(butan-2-ylamino)-6-(oxan-4-yl)hexan-2-one?
The canonical SMILES for 1-(butan-2-ylamino)-6-(oxan-4-yl)hexan-2-one is CCC(C)NCC(=O)CCCCC1CCOCC1.
What is the InChIKey of 1-(butan-2-ylamino)-6-(oxan-4-yl)hexan-2-one?
The InChIKey is CESLWSKBUZTKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2/c1-3-13(2)16-12-15(17)7-5-4-6-14-8-10-18-11-9-14/h13-14,16H,3-12H2,1-2H3.
What are the key properties of 1-(butan-2-ylamino)-6-(oxan-4-yl)hexan-2-one?
1-(butan-2-ylamino)-6-(oxan-4-yl)hexan-2-one has a molecular weight of 255.40 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butan-2-ylamino)-6-(oxan-4-yl)hexan-2-one is sourced from PubChem (CID 114193536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).