(4E,6Z)-4-ethenylocta-4,6-dien-3-one;N-methylmethanamine

C12H21NO — CID 143337723

IUPAC(4E,6Z)-4-ethenylocta-4,6-dien-3-one;N-methylmethanamine
SMILESC=C/C(=C\C=C/C)C(=O)CC.CNC
InChIInChI=1S/C10H14O.C2H7N/c1-4-7-8-9(5-2)10(11)6-3;1-3-2/h4-5,7-8H,2,6H2,1,3H3;3H,1-2H3/b7-4-,9-8+;
InChIKeyVSHXDUJZLJFAPG-HJOQNNTHSA-N
MW195.31 g/mol
LogP2.49
Rot. Bonds4

About (4E,6Z)-4-ethenylocta-4,6-dien-3-one;N-methylmethanamine

(4E,6Z)-4-ethenylocta-4,6-dien-3-one;N-methylmethanamine (PubChem CID 143337723) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (4E,6Z)-4-ethenylocta-4,6-dien-3-one;N-methylmethanamine.

Molecular Properties

Compound Name(4E,6Z)-4-ethenylocta-4,6-dien-3-one;N-methylmethanamine
PubChem CID143337723
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(4E,6Z)-4-ethenylocta-4,6-dien-3-one;N-methylmethanamine
SMILESC=C/C(=C\C=C/C)C(=O)CC.CNC
InChIInChI=1S/C10H14O.C2H7N/c1-4-7-8-9(5-2)10(11)6-3;1-3-2/h4-5,7-8H,2,6H2,1,3H3;3H,1-2H3/b7-4-,9-8+;
InChIKeyVSHXDUJZLJFAPG-HJOQNNTHSA-N
XLogP2.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E,6Z)-4-ethenylocta-4,6-dien-3-one;N-methylmethanamine?
The IUPAC name of (4E,6Z)-4-ethenylocta-4,6-dien-3-one;N-methylmethanamine (CID 143337723) is (4E,6Z)-4-ethenylocta-4,6-dien-3-one;N-methylmethanamine.
What is the SMILES notation for (4E,6Z)-4-ethenylocta-4,6-dien-3-one;N-methylmethanamine?
The canonical SMILES for (4E,6Z)-4-ethenylocta-4,6-dien-3-one;N-methylmethanamine is C=C/C(=C\C=C/C)C(=O)CC.CNC.
What is the InChIKey of (4E,6Z)-4-ethenylocta-4,6-dien-3-one;N-methylmethanamine?
The InChIKey is VSHXDUJZLJFAPG-HJOQNNTHSA-N. The full InChI is InChI=1S/C10H14O.C2H7N/c1-4-7-8-9(5-2)10(11)6-3;1-3-2/h4-5,7-8H,2,6H2,1,3H3;3H,1-2H3/b7-4-,9-8+;.
What are the key properties of (4E,6Z)-4-ethenylocta-4,6-dien-3-one;N-methylmethanamine?
(4E,6Z)-4-ethenylocta-4,6-dien-3-one;N-methylmethanamine has a molecular weight of 195.31 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6Z)-4-ethenylocta-4,6-dien-3-one;N-methylmethanamine is sourced from PubChem (CID 143337723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).