(3Z)-5-aminohexa-1,3,5-trien-2-ol;methane

C7H13NO — CID 143535051

IUPAC(3Z)-5-aminohexa-1,3,5-trien-2-ol;methane
SMILESC.C=C(N)/C=C\C(=C)O
InChIInChI=1S/C6H9NO.CH4/c1-5(7)3-4-6(2)8;/h3-4,8H,1-2,7H2;1H4/b4-3-;
InChIKeyJFLKKPGFYGHARS-LNKPDPKZSA-N
MW127.19 g/mol
LogP1.72
Rot. Bonds2

About (3Z)-5-aminohexa-1,3,5-trien-2-ol;methane

(3Z)-5-aminohexa-1,3,5-trien-2-ol;methane (PubChem CID 143535051) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is (3Z)-5-aminohexa-1,3,5-trien-2-ol;methane.

Molecular Properties

Compound Name(3Z)-5-aminohexa-1,3,5-trien-2-ol;methane
PubChem CID143535051
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name(3Z)-5-aminohexa-1,3,5-trien-2-ol;methane
SMILESC.C=C(N)/C=C\C(=C)O
InChIInChI=1S/C6H9NO.CH4/c1-5(7)3-4-6(2)8;/h3-4,8H,1-2,7H2;1H4/b4-3-;
InChIKeyJFLKKPGFYGHARS-LNKPDPKZSA-N
XLogP1.72
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.72
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 (3Z)-5-aminohexa-1,3,5-trien-2-ol;methane?
The IUPAC name of (3Z)-5-aminohexa-1,3,5-trien-2-ol;methane (CID 143535051) is (3Z)-5-aminohexa-1,3,5-trien-2-ol;methane.
What is the SMILES notation for (3Z)-5-aminohexa-1,3,5-trien-2-ol;methane?
The canonical SMILES for (3Z)-5-aminohexa-1,3,5-trien-2-ol;methane is C.C=C(N)/C=C\C(=C)O.
What is the InChIKey of (3Z)-5-aminohexa-1,3,5-trien-2-ol;methane?
The InChIKey is JFLKKPGFYGHARS-LNKPDPKZSA-N. The full InChI is InChI=1S/C6H9NO.CH4/c1-5(7)3-4-6(2)8;/h3-4,8H,1-2,7H2;1H4/b4-3-;.
What are the key properties of (3Z)-5-aminohexa-1,3,5-trien-2-ol;methane?
(3Z)-5-aminohexa-1,3,5-trien-2-ol;methane has a molecular weight of 127.19 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-aminohexa-1,3,5-trien-2-ol;methane is sourced from PubChem (CID 143535051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).