(3S)-3-methyl-3-(methylamino)hept-6-en-2-one

C9H17NO — CID 118335529

IUPAC(3S)-3-methyl-3-(methylamino)hept-6-en-2-one
SMILESC=CCC[C@](C)(NC)C(C)=O
InChIInChI=1S/C9H17NO/c1-5-6-7-9(3,10-4)8(2)11/h5,10H,1,6-7H2,2-4H3/t9-/m0/s1
InChIKeyNRDKZNNOCLGZDJ-VIFPVBQESA-N
MW155.24 g/mol
LogP1.52
Rot. Bonds5

About (3S)-3-methyl-3-(methylamino)hept-6-en-2-one

(3S)-3-methyl-3-(methylamino)hept-6-en-2-one (PubChem CID 118335529) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is (3S)-3-methyl-3-(methylamino)hept-6-en-2-one.

Molecular Properties

Compound Name(3S)-3-methyl-3-(methylamino)hept-6-en-2-one
PubChem CID118335529
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name(3S)-3-methyl-3-(methylamino)hept-6-en-2-one
SMILESC=CCC[C@](C)(NC)C(C)=O
InChIInChI=1S/C9H17NO/c1-5-6-7-9(3,10-4)8(2)11/h5,10H,1,6-7H2,2-4H3/t9-/m0/s1
InChIKeyNRDKZNNOCLGZDJ-VIFPVBQESA-N
XLogP1.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.52
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 (3S)-3-methyl-3-(methylamino)hept-6-en-2-one?
The IUPAC name of (3S)-3-methyl-3-(methylamino)hept-6-en-2-one (CID 118335529) is (3S)-3-methyl-3-(methylamino)hept-6-en-2-one.
What is the SMILES notation for (3S)-3-methyl-3-(methylamino)hept-6-en-2-one?
The canonical SMILES for (3S)-3-methyl-3-(methylamino)hept-6-en-2-one is C=CCC[C@](C)(NC)C(C)=O.
What is the InChIKey of (3S)-3-methyl-3-(methylamino)hept-6-en-2-one?
The InChIKey is NRDKZNNOCLGZDJ-VIFPVBQESA-N. The full InChI is InChI=1S/C9H17NO/c1-5-6-7-9(3,10-4)8(2)11/h5,10H,1,6-7H2,2-4H3/t9-/m0/s1.
What are the key properties of (3S)-3-methyl-3-(methylamino)hept-6-en-2-one?
(3S)-3-methyl-3-(methylamino)hept-6-en-2-one has a molecular weight of 155.24 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-3-(methylamino)hept-6-en-2-one is sourced from PubChem (CID 118335529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).