1-(butan-2-ylamino)-5-methylhex-5-en-2-one

C11H21NO — CID 114477882

IUPAC1-(butan-2-ylamino)-5-methylhex-5-en-2-one
SMILESC=C(C)CCC(=O)CNC(C)CC
InChIInChI=1S/C11H21NO/c1-5-10(4)12-8-11(13)7-6-9(2)3/h10,12H,2,5-8H2,1,3-4H3
InChIKeyVIOTWJOBSUBABS-UHFFFAOYSA-N
MW183.29 g/mol
LogP2.30
Rot. Bonds7

About 1-(butan-2-ylamino)-5-methylhex-5-en-2-one

1-(butan-2-ylamino)-5-methylhex-5-en-2-one (PubChem CID 114477882) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 1-(butan-2-ylamino)-5-methylhex-5-en-2-one.

Molecular Properties

Compound Name1-(butan-2-ylamino)-5-methylhex-5-en-2-one
PubChem CID114477882
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name1-(butan-2-ylamino)-5-methylhex-5-en-2-one
SMILESC=C(C)CCC(=O)CNC(C)CC
InChIInChI=1S/C11H21NO/c1-5-10(4)12-8-11(13)7-6-9(2)3/h10,12H,2,5-8H2,1,3-4H3
InChIKeyVIOTWJOBSUBABS-UHFFFAOYSA-N
XLogP2.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(butan-2-ylamino)-5-methylhex-5-en-2-one?
The IUPAC name of 1-(butan-2-ylamino)-5-methylhex-5-en-2-one (CID 114477882) is 1-(butan-2-ylamino)-5-methylhex-5-en-2-one.
What is the SMILES notation for 1-(butan-2-ylamino)-5-methylhex-5-en-2-one?
The canonical SMILES for 1-(butan-2-ylamino)-5-methylhex-5-en-2-one is C=C(C)CCC(=O)CNC(C)CC.
What is the InChIKey of 1-(butan-2-ylamino)-5-methylhex-5-en-2-one?
The InChIKey is VIOTWJOBSUBABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO/c1-5-10(4)12-8-11(13)7-6-9(2)3/h10,12H,2,5-8H2,1,3-4H3.
What are the key properties of 1-(butan-2-ylamino)-5-methylhex-5-en-2-one?
1-(butan-2-ylamino)-5-methylhex-5-en-2-one has a molecular weight of 183.29 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butan-2-ylamino)-5-methylhex-5-en-2-one is sourced from PubChem (CID 114477882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).