(4E)-4-methyl-6-[[methyl(propyl)amino]methyl]hepta-4,6-dien-2-one

C13H23NO — CID 123683671

IUPAC(4E)-4-methyl-6-[[methyl(propyl)amino]methyl]hepta-4,6-dien-2-one
SMILESC=C(/C=C(\C)CC(C)=O)CN(C)CCC
InChIInChI=1S/C13H23NO/c1-6-7-14(5)10-12(3)8-11(2)9-13(4)15/h8H,3,6-7,9-10H2,1-2,4-5H3/b11-8+
InChIKeyDPDLTYXOWWIWDX-DHZHZOJOSA-N
MW209.33 g/mol
LogP2.81
Rot. Bonds7

About (4E)-4-methyl-6-[[methyl(propyl)amino]methyl]hepta-4,6-dien-2-one

(4E)-4-methyl-6-[[methyl(propyl)amino]methyl]hepta-4,6-dien-2-one (PubChem CID 123683671) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is (4E)-4-methyl-6-[[methyl(propyl)amino]methyl]hepta-4,6-dien-2-one.

Molecular Properties

Compound Name(4E)-4-methyl-6-[[methyl(propyl)amino]methyl]hepta-4,6-dien-2-one
PubChem CID123683671
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name(4E)-4-methyl-6-[[methyl(propyl)amino]methyl]hepta-4,6-dien-2-one
SMILESC=C(/C=C(\C)CC(C)=O)CN(C)CCC
InChIInChI=1S/C13H23NO/c1-6-7-14(5)10-12(3)8-11(2)9-13(4)15/h8H,3,6-7,9-10H2,1-2,4-5H3/b11-8+
InChIKeyDPDLTYXOWWIWDX-DHZHZOJOSA-N
XLogP2.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.81
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 (4E)-4-methyl-6-[[methyl(propyl)amino]methyl]hepta-4,6-dien-2-one?
The IUPAC name of (4E)-4-methyl-6-[[methyl(propyl)amino]methyl]hepta-4,6-dien-2-one (CID 123683671) is (4E)-4-methyl-6-[[methyl(propyl)amino]methyl]hepta-4,6-dien-2-one.
What is the SMILES notation for (4E)-4-methyl-6-[[methyl(propyl)amino]methyl]hepta-4,6-dien-2-one?
The canonical SMILES for (4E)-4-methyl-6-[[methyl(propyl)amino]methyl]hepta-4,6-dien-2-one is C=C(/C=C(\C)CC(C)=O)CN(C)CCC.
What is the InChIKey of (4E)-4-methyl-6-[[methyl(propyl)amino]methyl]hepta-4,6-dien-2-one?
The InChIKey is DPDLTYXOWWIWDX-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H23NO/c1-6-7-14(5)10-12(3)8-11(2)9-13(4)15/h8H,3,6-7,9-10H2,1-2,4-5H3/b11-8+.
What are the key properties of (4E)-4-methyl-6-[[methyl(propyl)amino]methyl]hepta-4,6-dien-2-one?
(4E)-4-methyl-6-[[methyl(propyl)amino]methyl]hepta-4,6-dien-2-one has a molecular weight of 209.33 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-methyl-6-[[methyl(propyl)amino]methyl]hepta-4,6-dien-2-one is sourced from PubChem (CID 123683671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).