1-cyclohexa-1,5-dien-1-yl-4-methyl-2-(methylamino)pentan-3-one

C13H21NO — CID 153400835

IUPAC1-cyclohexa-1,5-dien-1-yl-4-methyl-2-(methylamino)pentan-3-one
SMILESCNC(CC1=CCCC=C1)C(=O)C(C)C
InChIInChI=1S/C13H21NO/c1-10(2)13(15)12(14-3)9-11-7-5-4-6-8-11/h5,7-8,10,12,14H,4,6,9H2,1-3H3
InChIKeyLLGLBPHULGWUJX-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.47
Rot. Bonds5

About 1-cyclohexa-1,5-dien-1-yl-4-methyl-2-(methylamino)pentan-3-one

1-cyclohexa-1,5-dien-1-yl-4-methyl-2-(methylamino)pentan-3-one (PubChem CID 153400835) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-cyclohexa-1,5-dien-1-yl-4-methyl-2-(methylamino)pentan-3-one.

Molecular Properties

Compound Name1-cyclohexa-1,5-dien-1-yl-4-methyl-2-(methylamino)pentan-3-one
PubChem CID153400835
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name1-cyclohexa-1,5-dien-1-yl-4-methyl-2-(methylamino)pentan-3-one
SMILESCNC(CC1=CCCC=C1)C(=O)C(C)C
InChIInChI=1S/C13H21NO/c1-10(2)13(15)12(14-3)9-11-7-5-4-6-8-11/h5,7-8,10,12,14H,4,6,9H2,1-3H3
InChIKeyLLGLBPHULGWUJX-UHFFFAOYSA-N
XLogP2.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,5-dien-1-yl-4-methyl-2-(methylamino)pentan-3-one?
The IUPAC name of 1-cyclohexa-1,5-dien-1-yl-4-methyl-2-(methylamino)pentan-3-one (CID 153400835) is 1-cyclohexa-1,5-dien-1-yl-4-methyl-2-(methylamino)pentan-3-one.
What is the SMILES notation for 1-cyclohexa-1,5-dien-1-yl-4-methyl-2-(methylamino)pentan-3-one?
The canonical SMILES for 1-cyclohexa-1,5-dien-1-yl-4-methyl-2-(methylamino)pentan-3-one is CNC(CC1=CCCC=C1)C(=O)C(C)C.
What is the InChIKey of 1-cyclohexa-1,5-dien-1-yl-4-methyl-2-(methylamino)pentan-3-one?
The InChIKey is LLGLBPHULGWUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-10(2)13(15)12(14-3)9-11-7-5-4-6-8-11/h5,7-8,10,12,14H,4,6,9H2,1-3H3.
What are the key properties of 1-cyclohexa-1,5-dien-1-yl-4-methyl-2-(methylamino)pentan-3-one?
1-cyclohexa-1,5-dien-1-yl-4-methyl-2-(methylamino)pentan-3-one has a molecular weight of 207.32 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,5-dien-1-yl-4-methyl-2-(methylamino)pentan-3-one is sourced from PubChem (CID 153400835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).