(3S)-3-amino-2,5-dimethylocta-5,6,7-trien-4-one

C10H15NO — CID 89000911

IUPAC(3S)-3-amino-2,5-dimethylocta-5,6,7-trien-4-one
SMILESC=C=C=C(C)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C10H15NO/c1-5-6-8(4)10(12)9(11)7(2)3/h7,9H,1,11H2,2-4H3/t9-/m0/s1
InChIKeySUQPSBBKBTXDHF-VIFPVBQESA-N
MW165.24 g/mol
LogP1.43
Rot. Bonds3

About (3S)-3-amino-2,5-dimethylocta-5,6,7-trien-4-one

(3S)-3-amino-2,5-dimethylocta-5,6,7-trien-4-one (PubChem CID 89000911) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is (3S)-3-amino-2,5-dimethylocta-5,6,7-trien-4-one.

Molecular Properties

Compound Name(3S)-3-amino-2,5-dimethylocta-5,6,7-trien-4-one
PubChem CID89000911
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name(3S)-3-amino-2,5-dimethylocta-5,6,7-trien-4-one
SMILESC=C=C=C(C)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C10H15NO/c1-5-6-8(4)10(12)9(11)7(2)3/h7,9H,1,11H2,2-4H3/t9-/m0/s1
InChIKeySUQPSBBKBTXDHF-VIFPVBQESA-N
XLogP1.43
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2,5-dimethylocta-5,6,7-trien-4-one?
The IUPAC name of (3S)-3-amino-2,5-dimethylocta-5,6,7-trien-4-one (CID 89000911) is (3S)-3-amino-2,5-dimethylocta-5,6,7-trien-4-one.
What is the SMILES notation for (3S)-3-amino-2,5-dimethylocta-5,6,7-trien-4-one?
The canonical SMILES for (3S)-3-amino-2,5-dimethylocta-5,6,7-trien-4-one is C=C=C=C(C)C(=O)[C@@H](N)C(C)C.
What is the InChIKey of (3S)-3-amino-2,5-dimethylocta-5,6,7-trien-4-one?
The InChIKey is SUQPSBBKBTXDHF-VIFPVBQESA-N. The full InChI is InChI=1S/C10H15NO/c1-5-6-8(4)10(12)9(11)7(2)3/h7,9H,1,11H2,2-4H3/t9-/m0/s1.
What are the key properties of (3S)-3-amino-2,5-dimethylocta-5,6,7-trien-4-one?
(3S)-3-amino-2,5-dimethylocta-5,6,7-trien-4-one has a molecular weight of 165.24 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-2,5-dimethylocta-5,6,7-trien-4-one is sourced from PubChem (CID 89000911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).