(2E,4E)-4-amino-7-methylocta-2,4,7-trien-3-ol

C9H15NO — CID 89010550

IUPAC(2E,4E)-4-amino-7-methylocta-2,4,7-trien-3-ol
SMILESC=C(C)C/C=C(N)\C(O)=C/C
InChIInChI=1S/C9H15NO/c1-4-9(11)8(10)6-5-7(2)3/h4,6,11H,2,5,10H2,1,3H3/b8-6+,9-4+
InChIKeyXEZZFBYZDKWVEI-KRDKKKDJSA-N
MW153.22 g/mol
LogP2.26
Rot. Bonds3

About (2E,4E)-4-amino-7-methylocta-2,4,7-trien-3-ol

(2E,4E)-4-amino-7-methylocta-2,4,7-trien-3-ol (PubChem CID 89010550) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (2E,4E)-4-amino-7-methylocta-2,4,7-trien-3-ol.

Molecular Properties

Compound Name(2E,4E)-4-amino-7-methylocta-2,4,7-trien-3-ol
PubChem CID89010550
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(2E,4E)-4-amino-7-methylocta-2,4,7-trien-3-ol
SMILESC=C(C)C/C=C(N)\C(O)=C/C
InChIInChI=1S/C9H15NO/c1-4-9(11)8(10)6-5-7(2)3/h4,6,11H,2,5,10H2,1,3H3/b8-6+,9-4+
InChIKeyXEZZFBYZDKWVEI-KRDKKKDJSA-N
XLogP2.26
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-4-amino-7-methylocta-2,4,7-trien-3-ol?
The IUPAC name of (2E,4E)-4-amino-7-methylocta-2,4,7-trien-3-ol (CID 89010550) is (2E,4E)-4-amino-7-methylocta-2,4,7-trien-3-ol.
What is the SMILES notation for (2E,4E)-4-amino-7-methylocta-2,4,7-trien-3-ol?
The canonical SMILES for (2E,4E)-4-amino-7-methylocta-2,4,7-trien-3-ol is C=C(C)C/C=C(N)\C(O)=C/C.
What is the InChIKey of (2E,4E)-4-amino-7-methylocta-2,4,7-trien-3-ol?
The InChIKey is XEZZFBYZDKWVEI-KRDKKKDJSA-N. The full InChI is InChI=1S/C9H15NO/c1-4-9(11)8(10)6-5-7(2)3/h4,6,11H,2,5,10H2,1,3H3/b8-6+,9-4+.
What are the key properties of (2E,4E)-4-amino-7-methylocta-2,4,7-trien-3-ol?
(2E,4E)-4-amino-7-methylocta-2,4,7-trien-3-ol has a molecular weight of 153.22 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-amino-7-methylocta-2,4,7-trien-3-ol is sourced from PubChem (CID 89010550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).