5-amino-4,5-diethyl-2-methylhept-1-en-3-one

C12H23NO — CID 54552464

IUPAC5-amino-4,5-diethyl-2-methylhept-1-en-3-one
SMILESC=C(C)C(=O)C(CC)C(N)(CC)CC
InChIInChI=1S/C12H23NO/c1-6-10(11(14)9(4)5)12(13,7-2)8-3/h10H,4,6-8,13H2,1-3,5H3
InChIKeyZKVXWYJIIVDWDR-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.68
Rot. Bonds6

About 5-amino-4,5-diethyl-2-methylhept-1-en-3-one

5-amino-4,5-diethyl-2-methylhept-1-en-3-one (PubChem CID 54552464) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 5-amino-4,5-diethyl-2-methylhept-1-en-3-one.

Molecular Properties

Compound Name5-amino-4,5-diethyl-2-methylhept-1-en-3-one
PubChem CID54552464
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name5-amino-4,5-diethyl-2-methylhept-1-en-3-one
SMILESC=C(C)C(=O)C(CC)C(N)(CC)CC
InChIInChI=1S/C12H23NO/c1-6-10(11(14)9(4)5)12(13,7-2)8-3/h10H,4,6-8,13H2,1-3,5H3
InChIKeyZKVXWYJIIVDWDR-UHFFFAOYSA-N
XLogP2.68
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-3-oxo-2-propylpent-4-enamide
CID 18366318
5-(2-Aminopropan-2-yl)-2,4-dimethylundec-1-en-3-one
CID 21279920
6-Amino-2,4,6-trimethylhept-1-en-3-one
CID 22165045
5-Amino-4-ethyl-2,5-dimethylhex-1-en-3-one
CID 87261987
4-(2-Aminopropan-2-yl)-4-ethyl-2-methyldec-1-en-3-one
CID 87697762
4-(2-Aminopropan-2-yl)-2-methylhexadec-1-en-3-one
CID 87697962
5-(2-Aminopropan-2-yl)-2,4-dimethylnonadec-1-en-3-one
CID 87699989
4-Amino-2,4-dimethylhept-1-en-3-one
CID 88989754
1-[(1R,2R)-1-amino-2-ethylcyclopropyl]-2-methylprop-2-en-1-one
CID 89079632
5-Amino-2,5-dimethylhex-1-en-3-one
CID 116581060
5-Amino-4,5-dimethylhept-1-en-3-one
CID 123437926
5-Amino-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
CID 144423330

Frequently Asked Questions

What is the IUPAC name of 5-amino-4,5-diethyl-2-methylhept-1-en-3-one?
The IUPAC name of 5-amino-4,5-diethyl-2-methylhept-1-en-3-one (CID 54552464) is 5-amino-4,5-diethyl-2-methylhept-1-en-3-one.
What is the SMILES notation for 5-amino-4,5-diethyl-2-methylhept-1-en-3-one?
The canonical SMILES for 5-amino-4,5-diethyl-2-methylhept-1-en-3-one is C=C(C)C(=O)C(CC)C(N)(CC)CC.
What is the InChIKey of 5-amino-4,5-diethyl-2-methylhept-1-en-3-one?
The InChIKey is ZKVXWYJIIVDWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-6-10(11(14)9(4)5)12(13,7-2)8-3/h10H,4,6-8,13H2,1-3,5H3.
What are the key properties of 5-amino-4,5-diethyl-2-methylhept-1-en-3-one?
5-amino-4,5-diethyl-2-methylhept-1-en-3-one has a molecular weight of 197.32 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4,5-diethyl-2-methylhept-1-en-3-one is sourced from PubChem (CID 54552464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).