5-methyl-3-[[(E)-6-methyloct-3-en-4-yl]amino]hexan-2-one

C16H31NO — CID 139438502

IUPAC5-methyl-3-[[(E)-6-methyloct-3-en-4-yl]amino]hexan-2-one
SMILESCC/C=C(\CC(C)CC)NC(CC(C)C)C(C)=O
InChIInChI=1S/C16H31NO/c1-7-9-15(11-13(5)8-2)17-16(14(6)18)10-12(3)4/h9,12-13,16-17H,7-8,10-11H2,1-6H3/b15-9+
InChIKeyQJXLABVRGBGUEY-OQLLNIDSSA-N
MW253.43 g/mol
LogP4.31
Rot. Bonds9

About 5-methyl-3-[[(E)-6-methyloct-3-en-4-yl]amino]hexan-2-one

5-methyl-3-[[(E)-6-methyloct-3-en-4-yl]amino]hexan-2-one (PubChem CID 139438502) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is 5-methyl-3-[[(E)-6-methyloct-3-en-4-yl]amino]hexan-2-one.

Molecular Properties

Compound Name5-methyl-3-[[(E)-6-methyloct-3-en-4-yl]amino]hexan-2-one
PubChem CID139438502
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name5-methyl-3-[[(E)-6-methyloct-3-en-4-yl]amino]hexan-2-one
SMILESCC/C=C(\CC(C)CC)NC(CC(C)C)C(C)=O
InChIInChI=1S/C16H31NO/c1-7-9-15(11-13(5)8-2)17-16(14(6)18)10-12(3)4/h9,12-13,16-17H,7-8,10-11H2,1-6H3/b15-9+
InChIKeyQJXLABVRGBGUEY-OQLLNIDSSA-N
XLogP4.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[(E)-6-methyloct-3-en-4-yl]amino]hexan-2-one?
The IUPAC name of 5-methyl-3-[[(E)-6-methyloct-3-en-4-yl]amino]hexan-2-one (CID 139438502) is 5-methyl-3-[[(E)-6-methyloct-3-en-4-yl]amino]hexan-2-one.
What is the SMILES notation for 5-methyl-3-[[(E)-6-methyloct-3-en-4-yl]amino]hexan-2-one?
The canonical SMILES for 5-methyl-3-[[(E)-6-methyloct-3-en-4-yl]amino]hexan-2-one is CC/C=C(\CC(C)CC)NC(CC(C)C)C(C)=O.
What is the InChIKey of 5-methyl-3-[[(E)-6-methyloct-3-en-4-yl]amino]hexan-2-one?
The InChIKey is QJXLABVRGBGUEY-OQLLNIDSSA-N. The full InChI is InChI=1S/C16H31NO/c1-7-9-15(11-13(5)8-2)17-16(14(6)18)10-12(3)4/h9,12-13,16-17H,7-8,10-11H2,1-6H3/b15-9+.
What are the key properties of 5-methyl-3-[[(E)-6-methyloct-3-en-4-yl]amino]hexan-2-one?
5-methyl-3-[[(E)-6-methyloct-3-en-4-yl]amino]hexan-2-one has a molecular weight of 253.43 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[(E)-6-methyloct-3-en-4-yl]amino]hexan-2-one is sourced from PubChem (CID 139438502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).