(5Z)-2-amino-6-methylocta-2,5,7-trien-4-one

C9H13NO — CID 163530566

IUPAC(5Z)-2-amino-6-methylocta-2,5,7-trien-4-one
SMILESC=C/C(C)=C\C(=O)C=C(C)N
InChIInChI=1S/C9H13NO/c1-4-7(2)5-9(11)6-8(3)10/h4-6H,1,10H2,2-3H3/b7-5-,8-6?
InChIKeyUHKASBSEJLTLIM-WDFIMKRQSA-N
MW151.21 g/mol
LogP1.55
Rot. Bonds3

About (5Z)-2-amino-6-methylocta-2,5,7-trien-4-one

(5Z)-2-amino-6-methylocta-2,5,7-trien-4-one (PubChem CID 163530566) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (5Z)-2-amino-6-methylocta-2,5,7-trien-4-one.

Molecular Properties

Compound Name(5Z)-2-amino-6-methylocta-2,5,7-trien-4-one
PubChem CID163530566
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(5Z)-2-amino-6-methylocta-2,5,7-trien-4-one
SMILESC=C/C(C)=C\C(=O)C=C(C)N
InChIInChI=1S/C9H13NO/c1-4-7(2)5-9(11)6-8(3)10/h4-6H,1,10H2,2-3H3/b7-5-,8-6?
InChIKeyUHKASBSEJLTLIM-WDFIMKRQSA-N
XLogP1.55
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.55
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 (5Z)-2-amino-6-methylocta-2,5,7-trien-4-one?
The IUPAC name of (5Z)-2-amino-6-methylocta-2,5,7-trien-4-one (CID 163530566) is (5Z)-2-amino-6-methylocta-2,5,7-trien-4-one.
What is the SMILES notation for (5Z)-2-amino-6-methylocta-2,5,7-trien-4-one?
The canonical SMILES for (5Z)-2-amino-6-methylocta-2,5,7-trien-4-one is C=C/C(C)=C\C(=O)C=C(C)N.
What is the InChIKey of (5Z)-2-amino-6-methylocta-2,5,7-trien-4-one?
The InChIKey is UHKASBSEJLTLIM-WDFIMKRQSA-N. The full InChI is InChI=1S/C9H13NO/c1-4-7(2)5-9(11)6-8(3)10/h4-6H,1,10H2,2-3H3/b7-5-,8-6?.
What are the key properties of (5Z)-2-amino-6-methylocta-2,5,7-trien-4-one?
(5Z)-2-amino-6-methylocta-2,5,7-trien-4-one has a molecular weight of 151.21 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-amino-6-methylocta-2,5,7-trien-4-one is sourced from PubChem (CID 163530566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).