(E,3S,4R,5R)-4,5-dimethyl-3-(methylamino)non-7-en-2-one

C12H23NO — CID 89190333

IUPAC(E,3S,4R,5R)-4,5-dimethyl-3-(methylamino)non-7-en-2-one
SMILESC/C=C/C[C@@H](C)[C@@H](C)[C@H](NC)C(C)=O
InChIInChI=1S/C12H23NO/c1-6-7-8-9(2)10(3)12(13-5)11(4)14/h6-7,9-10,12-13H,8H2,1-5H3/b7-6+/t9-,10-,12+/m1/s1
InChIKeyLNVUXZIGEBZZIO-GGIHWPAGSA-N
MW197.32 g/mol
LogP2.40
Rot. Bonds6

About (E,3S,4R,5R)-4,5-dimethyl-3-(methylamino)non-7-en-2-one

(E,3S,4R,5R)-4,5-dimethyl-3-(methylamino)non-7-en-2-one (PubChem CID 89190333) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is (E,3S,4R,5R)-4,5-dimethyl-3-(methylamino)non-7-en-2-one.

Molecular Properties

Compound Name(E,3S,4R,5R)-4,5-dimethyl-3-(methylamino)non-7-en-2-one
PubChem CID89190333
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name(E,3S,4R,5R)-4,5-dimethyl-3-(methylamino)non-7-en-2-one
SMILESC/C=C/C[C@@H](C)[C@@H](C)[C@H](NC)C(C)=O
InChIInChI=1S/C12H23NO/c1-6-7-8-9(2)10(3)12(13-5)11(4)14/h6-7,9-10,12-13H,8H2,1-5H3/b7-6+/t9-,10-,12+/m1/s1
InChIKeyLNVUXZIGEBZZIO-GGIHWPAGSA-N
XLogP2.40
TPSA29.10 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 ≤ 52.40
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 (E,3S,4R,5R)-4,5-dimethyl-3-(methylamino)non-7-en-2-one?
The IUPAC name of (E,3S,4R,5R)-4,5-dimethyl-3-(methylamino)non-7-en-2-one (CID 89190333) is (E,3S,4R,5R)-4,5-dimethyl-3-(methylamino)non-7-en-2-one.
What is the SMILES notation for (E,3S,4R,5R)-4,5-dimethyl-3-(methylamino)non-7-en-2-one?
The canonical SMILES for (E,3S,4R,5R)-4,5-dimethyl-3-(methylamino)non-7-en-2-one is C/C=C/C[C@@H](C)[C@@H](C)[C@H](NC)C(C)=O.
What is the InChIKey of (E,3S,4R,5R)-4,5-dimethyl-3-(methylamino)non-7-en-2-one?
The InChIKey is LNVUXZIGEBZZIO-GGIHWPAGSA-N. The full InChI is InChI=1S/C12H23NO/c1-6-7-8-9(2)10(3)12(13-5)11(4)14/h6-7,9-10,12-13H,8H2,1-5H3/b7-6+/t9-,10-,12+/m1/s1.
What are the key properties of (E,3S,4R,5R)-4,5-dimethyl-3-(methylamino)non-7-en-2-one?
(E,3S,4R,5R)-4,5-dimethyl-3-(methylamino)non-7-en-2-one has a molecular weight of 197.32 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,4R,5R)-4,5-dimethyl-3-(methylamino)non-7-en-2-one is sourced from PubChem (CID 89190333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).