N-[(3S,5E)-4-iminonona-5,8-dien-3-yl]-N-methylpropanamide

C13H22N2O — CID 137466839

IUPACN-[(3S,5E)-4-iminonona-5,8-dien-3-yl]-N-methylpropanamide
SMILES[H]/N=C(\C=C\CC=C)[C@H](CC)N(C)C(=O)CC
InChIInChI=1S/C13H22N2O/c1-5-8-9-10-11(14)12(6-2)15(4)13(16)7-3/h5,9-10,12,14H,1,6-8H2,2-4H3/b10-9+,14-11+/t12-/m0/s1
InChIKeyBOLVWWBYXIDLNW-XRNFIJDDSA-N
MW222.33 g/mol
LogP2.79
Rot. Bonds7

About N-[(3S,5E)-4-iminonona-5,8-dien-3-yl]-N-methylpropanamide

N-[(3S,5E)-4-iminonona-5,8-dien-3-yl]-N-methylpropanamide (PubChem CID 137466839) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is N-[(3S,5E)-4-iminonona-5,8-dien-3-yl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[(3S,5E)-4-iminonona-5,8-dien-3-yl]-N-methylpropanamide
PubChem CID137466839
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC NameN-[(3S,5E)-4-iminonona-5,8-dien-3-yl]-N-methylpropanamide
SMILES[H]/N=C(\C=C\CC=C)[C@H](CC)N(C)C(=O)CC
InChIInChI=1S/C13H22N2O/c1-5-8-9-10-11(14)12(6-2)15(4)13(16)7-3/h5,9-10,12,14H,1,6-8H2,2-4H3/b10-9+,14-11+/t12-/m0/s1
InChIKeyBOLVWWBYXIDLNW-XRNFIJDDSA-N
XLogP2.79
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,5E)-4-iminonona-5,8-dien-3-yl]-N-methylpropanamide?
The IUPAC name of N-[(3S,5E)-4-iminonona-5,8-dien-3-yl]-N-methylpropanamide (CID 137466839) is N-[(3S,5E)-4-iminonona-5,8-dien-3-yl]-N-methylpropanamide.
What is the SMILES notation for N-[(3S,5E)-4-iminonona-5,8-dien-3-yl]-N-methylpropanamide?
The canonical SMILES for N-[(3S,5E)-4-iminonona-5,8-dien-3-yl]-N-methylpropanamide is [H]/N=C(\C=C\CC=C)[C@H](CC)N(C)C(=O)CC.
What is the InChIKey of N-[(3S,5E)-4-iminonona-5,8-dien-3-yl]-N-methylpropanamide?
The InChIKey is BOLVWWBYXIDLNW-XRNFIJDDSA-N. The full InChI is InChI=1S/C13H22N2O/c1-5-8-9-10-11(14)12(6-2)15(4)13(16)7-3/h5,9-10,12,14H,1,6-8H2,2-4H3/b10-9+,14-11+/t12-/m0/s1.
What are the key properties of N-[(3S,5E)-4-iminonona-5,8-dien-3-yl]-N-methylpropanamide?
N-[(3S,5E)-4-iminonona-5,8-dien-3-yl]-N-methylpropanamide has a molecular weight of 222.33 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5E)-4-iminonona-5,8-dien-3-yl]-N-methylpropanamide is sourced from PubChem (CID 137466839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).