(3R,5R)-3-(dimethylamino)-5-methylnon-7-ene-2,4-dione

C12H21NO2 — CID 173380508

IUPAC(3R,5R)-3-(dimethylamino)-5-methylnon-7-ene-2,4-dione
SMILESCC=CC[C@@H](C)C(=O)[C@@H](C(C)=O)N(C)C
InChIInChI=1S/C12H21NO2/c1-6-7-8-9(2)12(15)11(10(3)14)13(4)5/h6-7,9,11H,8H2,1-5H3/t9-,11-/m1/s1
InChIKeyCIJHKEWRQXEOBK-MWLCHTKSSA-N
MW211.31 g/mol
LogP1.68
Rot. Bonds6

About (3R,5R)-3-(dimethylamino)-5-methylnon-7-ene-2,4-dione

(3R,5R)-3-(dimethylamino)-5-methylnon-7-ene-2,4-dione (PubChem CID 173380508) has the molecular formula C12H21NO2 and a molecular weight of 211.31 g/mol. Its IUPAC name is (3R,5R)-3-(dimethylamino)-5-methylnon-7-ene-2,4-dione.

Molecular Properties

Compound Name(3R,5R)-3-(dimethylamino)-5-methylnon-7-ene-2,4-dione
PubChem CID173380508
Molecular FormulaC12H21NO2
Molecular Weight211.31 g/mol
Exact Mass211.16
IUPAC Name(3R,5R)-3-(dimethylamino)-5-methylnon-7-ene-2,4-dione
SMILESCC=CC[C@@H](C)C(=O)[C@@H](C(C)=O)N(C)C
InChIInChI=1S/C12H21NO2/c1-6-7-8-9(2)12(15)11(10(3)14)13(4)5/h6-7,9,11H,8H2,1-5H3/t9-,11-/m1/s1
InChIKeyCIJHKEWRQXEOBK-MWLCHTKSSA-N
XLogP1.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-(dimethylamino)-5-methylnon-7-ene-2,4-dione?
The IUPAC name of (3R,5R)-3-(dimethylamino)-5-methylnon-7-ene-2,4-dione (CID 173380508) is (3R,5R)-3-(dimethylamino)-5-methylnon-7-ene-2,4-dione.
What is the SMILES notation for (3R,5R)-3-(dimethylamino)-5-methylnon-7-ene-2,4-dione?
The canonical SMILES for (3R,5R)-3-(dimethylamino)-5-methylnon-7-ene-2,4-dione is CC=CC[C@@H](C)C(=O)[C@@H](C(C)=O)N(C)C.
What is the InChIKey of (3R,5R)-3-(dimethylamino)-5-methylnon-7-ene-2,4-dione?
The InChIKey is CIJHKEWRQXEOBK-MWLCHTKSSA-N. The full InChI is InChI=1S/C12H21NO2/c1-6-7-8-9(2)12(15)11(10(3)14)13(4)5/h6-7,9,11H,8H2,1-5H3/t9-,11-/m1/s1.
What are the key properties of (3R,5R)-3-(dimethylamino)-5-methylnon-7-ene-2,4-dione?
(3R,5R)-3-(dimethylamino)-5-methylnon-7-ene-2,4-dione has a molecular weight of 211.31 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-(dimethylamino)-5-methylnon-7-ene-2,4-dione is sourced from PubChem (CID 173380508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).