(3E)-3-amino-6-methylhepta-1,3,5-trien-2-ol

C8H13NO — CID 170407811

IUPAC(3E)-3-amino-6-methylhepta-1,3,5-trien-2-ol
SMILESC=C(O)/C(N)=C\C=C(C)C
InChIInChI=1S/C8H13NO/c1-6(2)4-5-8(9)7(3)10/h4-5,10H,3,9H2,1-2H3/b8-5+
InChIKeyWRCOZDJXNYDOAL-VMPITWQZSA-N
MW139.20 g/mol
LogP1.87
Rot. Bonds2

About (3E)-3-amino-6-methylhepta-1,3,5-trien-2-ol

(3E)-3-amino-6-methylhepta-1,3,5-trien-2-ol (PubChem CID 170407811) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (3E)-3-amino-6-methylhepta-1,3,5-trien-2-ol.

Molecular Properties

Compound Name(3E)-3-amino-6-methylhepta-1,3,5-trien-2-ol
PubChem CID170407811
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(3E)-3-amino-6-methylhepta-1,3,5-trien-2-ol
SMILESC=C(O)/C(N)=C\C=C(C)C
InChIInChI=1S/C8H13NO/c1-6(2)4-5-8(9)7(3)10/h4-5,10H,3,9H2,1-2H3/b8-5+
InChIKeyWRCOZDJXNYDOAL-VMPITWQZSA-N
XLogP1.87
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-amino-6-methylhepta-1,3,5-trien-2-ol?
The IUPAC name of (3E)-3-amino-6-methylhepta-1,3,5-trien-2-ol (CID 170407811) is (3E)-3-amino-6-methylhepta-1,3,5-trien-2-ol.
What is the SMILES notation for (3E)-3-amino-6-methylhepta-1,3,5-trien-2-ol?
The canonical SMILES for (3E)-3-amino-6-methylhepta-1,3,5-trien-2-ol is C=C(O)/C(N)=C\C=C(C)C.
What is the InChIKey of (3E)-3-amino-6-methylhepta-1,3,5-trien-2-ol?
The InChIKey is WRCOZDJXNYDOAL-VMPITWQZSA-N. The full InChI is InChI=1S/C8H13NO/c1-6(2)4-5-8(9)7(3)10/h4-5,10H,3,9H2,1-2H3/b8-5+.
What are the key properties of (3E)-3-amino-6-methylhepta-1,3,5-trien-2-ol?
(3E)-3-amino-6-methylhepta-1,3,5-trien-2-ol has a molecular weight of 139.20 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-amino-6-methylhepta-1,3,5-trien-2-ol is sourced from PubChem (CID 170407811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).