(3S)-5-methyl-3-(methylamino)hex-5-en-2-one

C8H15NO — CID 163768945

IUPAC(3S)-5-methyl-3-(methylamino)hex-5-en-2-one
SMILESC=C(C)C[C@H](NC)C(C)=O
InChIInChI=1S/C8H15NO/c1-6(2)5-8(9-4)7(3)10/h8-9H,1,5H2,2-4H3/t8-/m0/s1
InChIKeyMETYCTMKKRQCFT-QMMMGPOBSA-N
MW141.21 g/mol
LogP1.13
Rot. Bonds4

About (3S)-5-methyl-3-(methylamino)hex-5-en-2-one

(3S)-5-methyl-3-(methylamino)hex-5-en-2-one (PubChem CID 163768945) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is (3S)-5-methyl-3-(methylamino)hex-5-en-2-one.

Molecular Properties

Compound Name(3S)-5-methyl-3-(methylamino)hex-5-en-2-one
PubChem CID163768945
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name(3S)-5-methyl-3-(methylamino)hex-5-en-2-one
SMILESC=C(C)C[C@H](NC)C(C)=O
InChIInChI=1S/C8H15NO/c1-6(2)5-8(9-4)7(3)10/h8-9H,1,5H2,2-4H3/t8-/m0/s1
InChIKeyMETYCTMKKRQCFT-QMMMGPOBSA-N
XLogP1.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 51.13
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)-5-methyl-3-(methylamino)hex-5-en-2-one?
The IUPAC name of (3S)-5-methyl-3-(methylamino)hex-5-en-2-one (CID 163768945) is (3S)-5-methyl-3-(methylamino)hex-5-en-2-one.
What is the SMILES notation for (3S)-5-methyl-3-(methylamino)hex-5-en-2-one?
The canonical SMILES for (3S)-5-methyl-3-(methylamino)hex-5-en-2-one is C=C(C)C[C@H](NC)C(C)=O.
What is the InChIKey of (3S)-5-methyl-3-(methylamino)hex-5-en-2-one?
The InChIKey is METYCTMKKRQCFT-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H15NO/c1-6(2)5-8(9-4)7(3)10/h8-9H,1,5H2,2-4H3/t8-/m0/s1.
What are the key properties of (3S)-5-methyl-3-(methylamino)hex-5-en-2-one?
(3S)-5-methyl-3-(methylamino)hex-5-en-2-one has a molecular weight of 141.21 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methyl-3-(methylamino)hex-5-en-2-one is sourced from PubChem (CID 163768945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).