(3S)-4-methyl-3-(methylamino)pent-4-en-2-one

C7H13NO — CID 142538691

IUPAC(3S)-4-methyl-3-(methylamino)pent-4-en-2-one
SMILESC=C(C)[C@H](NC)C(C)=O
InChIInChI=1S/C7H13NO/c1-5(2)7(8-4)6(3)9/h7-8H,1H2,2-4H3/t7-/m0/s1
InChIKeyVCXSMINAWMTJGA-ZETCQYMHSA-N
MW127.19 g/mol
LogP0.74
Rot. Bonds3

About (3S)-4-methyl-3-(methylamino)pent-4-en-2-one

(3S)-4-methyl-3-(methylamino)pent-4-en-2-one (PubChem CID 142538691) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is (3S)-4-methyl-3-(methylamino)pent-4-en-2-one.

Molecular Properties

Compound Name(3S)-4-methyl-3-(methylamino)pent-4-en-2-one
PubChem CID142538691
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name(3S)-4-methyl-3-(methylamino)pent-4-en-2-one
SMILESC=C(C)[C@H](NC)C(C)=O
InChIInChI=1S/C7H13NO/c1-5(2)7(8-4)6(3)9/h7-8H,1H2,2-4H3/t7-/m0/s1
InChIKeyVCXSMINAWMTJGA-ZETCQYMHSA-N
XLogP0.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.74
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)-4-methyl-3-(methylamino)pent-4-en-2-one?
The IUPAC name of (3S)-4-methyl-3-(methylamino)pent-4-en-2-one (CID 142538691) is (3S)-4-methyl-3-(methylamino)pent-4-en-2-one.
What is the SMILES notation for (3S)-4-methyl-3-(methylamino)pent-4-en-2-one?
The canonical SMILES for (3S)-4-methyl-3-(methylamino)pent-4-en-2-one is C=C(C)[C@H](NC)C(C)=O.
What is the InChIKey of (3S)-4-methyl-3-(methylamino)pent-4-en-2-one?
The InChIKey is VCXSMINAWMTJGA-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H13NO/c1-5(2)7(8-4)6(3)9/h7-8H,1H2,2-4H3/t7-/m0/s1.
What are the key properties of (3S)-4-methyl-3-(methylamino)pent-4-en-2-one?
(3S)-4-methyl-3-(methylamino)pent-4-en-2-one has a molecular weight of 127.19 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methyl-3-(methylamino)pent-4-en-2-one is sourced from PubChem (CID 142538691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).