(3S,4R,5R,6E)-3-(dimethylamino)-4,5-dimethylnona-6,8-dien-2-one

C13H23NO — CID 89190327

IUPAC(3S,4R,5R,6E)-3-(dimethylamino)-4,5-dimethylnona-6,8-dien-2-one
SMILESC=C/C=C/[C@@H](C)[C@@H](C)[C@@H](C(C)=O)N(C)C
InChIInChI=1S/C13H23NO/c1-7-8-9-10(2)11(3)13(12(4)15)14(5)6/h7-11,13H,1H2,2-6H3/b9-8+/t10-,11-,13+/m1/s1
InChIKeyAYYRAZQXYJFUHW-NCYXYSDJSA-N
MW209.33 g/mol
LogP2.52
Rot. Bonds6

About (3S,4R,5R,6E)-3-(dimethylamino)-4,5-dimethylnona-6,8-dien-2-one

(3S,4R,5R,6E)-3-(dimethylamino)-4,5-dimethylnona-6,8-dien-2-one (PubChem CID 89190327) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is (3S,4R,5R,6E)-3-(dimethylamino)-4,5-dimethylnona-6,8-dien-2-one.

Molecular Properties

Compound Name(3S,4R,5R,6E)-3-(dimethylamino)-4,5-dimethylnona-6,8-dien-2-one
PubChem CID89190327
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name(3S,4R,5R,6E)-3-(dimethylamino)-4,5-dimethylnona-6,8-dien-2-one
SMILESC=C/C=C/[C@@H](C)[C@@H](C)[C@@H](C(C)=O)N(C)C
InChIInChI=1S/C13H23NO/c1-7-8-9-10(2)11(3)13(12(4)15)14(5)6/h7-11,13H,1H2,2-6H3/b9-8+/t10-,11-,13+/m1/s1
InChIKeyAYYRAZQXYJFUHW-NCYXYSDJSA-N
XLogP2.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6E)-3-(dimethylamino)-4,5-dimethylnona-6,8-dien-2-one?
The IUPAC name of (3S,4R,5R,6E)-3-(dimethylamino)-4,5-dimethylnona-6,8-dien-2-one (CID 89190327) is (3S,4R,5R,6E)-3-(dimethylamino)-4,5-dimethylnona-6,8-dien-2-one.
What is the SMILES notation for (3S,4R,5R,6E)-3-(dimethylamino)-4,5-dimethylnona-6,8-dien-2-one?
The canonical SMILES for (3S,4R,5R,6E)-3-(dimethylamino)-4,5-dimethylnona-6,8-dien-2-one is C=C/C=C/[C@@H](C)[C@@H](C)[C@@H](C(C)=O)N(C)C.
What is the InChIKey of (3S,4R,5R,6E)-3-(dimethylamino)-4,5-dimethylnona-6,8-dien-2-one?
The InChIKey is AYYRAZQXYJFUHW-NCYXYSDJSA-N. The full InChI is InChI=1S/C13H23NO/c1-7-8-9-10(2)11(3)13(12(4)15)14(5)6/h7-11,13H,1H2,2-6H3/b9-8+/t10-,11-,13+/m1/s1.
What are the key properties of (3S,4R,5R,6E)-3-(dimethylamino)-4,5-dimethylnona-6,8-dien-2-one?
(3S,4R,5R,6E)-3-(dimethylamino)-4,5-dimethylnona-6,8-dien-2-one has a molecular weight of 209.33 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6E)-3-(dimethylamino)-4,5-dimethylnona-6,8-dien-2-one is sourced from PubChem (CID 89190327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).