(5E)-5-[(E)-1-aminoprop-1-enyl]-2-methyl-3-methylideneocta-5,7-dien-4-one

C13H19NO — CID 169195661

IUPAC(5E)-5-[(E)-1-aminoprop-1-enyl]-2-methyl-3-methylideneocta-5,7-dien-4-one
SMILESC=C/C=C(C(=O)C(=C)C(C)C)\C(N)=C/C
InChIInChI=1S/C13H19NO/c1-6-8-11(12(14)7-2)13(15)10(5)9(3)4/h6-9H,1,5,14H2,2-4H3/b11-8+,12-7+
InChIKeyQPLJVFHMFZOTJM-NFLJZBCPSA-N
MW205.30 g/mol
LogP2.74
Rot. Bonds5

About (5E)-5-[(E)-1-aminoprop-1-enyl]-2-methyl-3-methylideneocta-5,7-dien-4-one

(5E)-5-[(E)-1-aminoprop-1-enyl]-2-methyl-3-methylideneocta-5,7-dien-4-one (PubChem CID 169195661) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is (5E)-5-[(E)-1-aminoprop-1-enyl]-2-methyl-3-methylideneocta-5,7-dien-4-one.

Molecular Properties

Compound Name(5E)-5-[(E)-1-aminoprop-1-enyl]-2-methyl-3-methylideneocta-5,7-dien-4-one
PubChem CID169195661
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name(5E)-5-[(E)-1-aminoprop-1-enyl]-2-methyl-3-methylideneocta-5,7-dien-4-one
SMILESC=C/C=C(C(=O)C(=C)C(C)C)\C(N)=C/C
InChIInChI=1S/C13H19NO/c1-6-8-11(12(14)7-2)13(15)10(5)9(3)4/h6-9H,1,5,14H2,2-4H3/b11-8+,12-7+
InChIKeyQPLJVFHMFZOTJM-NFLJZBCPSA-N
XLogP2.74
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.74
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 (5E)-5-[(E)-1-aminoprop-1-enyl]-2-methyl-3-methylideneocta-5,7-dien-4-one?
The IUPAC name of (5E)-5-[(E)-1-aminoprop-1-enyl]-2-methyl-3-methylideneocta-5,7-dien-4-one (CID 169195661) is (5E)-5-[(E)-1-aminoprop-1-enyl]-2-methyl-3-methylideneocta-5,7-dien-4-one.
What is the SMILES notation for (5E)-5-[(E)-1-aminoprop-1-enyl]-2-methyl-3-methylideneocta-5,7-dien-4-one?
The canonical SMILES for (5E)-5-[(E)-1-aminoprop-1-enyl]-2-methyl-3-methylideneocta-5,7-dien-4-one is C=C/C=C(C(=O)C(=C)C(C)C)\C(N)=C/C.
What is the InChIKey of (5E)-5-[(E)-1-aminoprop-1-enyl]-2-methyl-3-methylideneocta-5,7-dien-4-one?
The InChIKey is QPLJVFHMFZOTJM-NFLJZBCPSA-N. The full InChI is InChI=1S/C13H19NO/c1-6-8-11(12(14)7-2)13(15)10(5)9(3)4/h6-9H,1,5,14H2,2-4H3/b11-8+,12-7+.
What are the key properties of (5E)-5-[(E)-1-aminoprop-1-enyl]-2-methyl-3-methylideneocta-5,7-dien-4-one?
(5E)-5-[(E)-1-aminoprop-1-enyl]-2-methyl-3-methylideneocta-5,7-dien-4-one has a molecular weight of 205.30 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(E)-1-aminoprop-1-enyl]-2-methyl-3-methylideneocta-5,7-dien-4-one is sourced from PubChem (CID 169195661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).