(2E,4Z,6E)-6-(aminomethyl)octa-2,4,6-trien-3-ol

C9H15NO — CID 137393695

IUPAC(2E,4Z,6E)-6-(aminomethyl)octa-2,4,6-trien-3-ol
SMILESC/C=C(O)\C=C/C(=C\C)CN
InChIInChI=1S/C9H15NO/c1-3-8(7-10)5-6-9(11)4-2/h3-6,11H,7,10H2,1-2H3/b6-5-,8-3+,9-4+
InChIKeyRYXBMEGYXNWGTE-IUZLIDICSA-N
MW153.22 g/mol
LogP1.91
Rot. Bonds3

About (2E,4Z,6E)-6-(aminomethyl)octa-2,4,6-trien-3-ol

(2E,4Z,6E)-6-(aminomethyl)octa-2,4,6-trien-3-ol (PubChem CID 137393695) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (2E,4Z,6E)-6-(aminomethyl)octa-2,4,6-trien-3-ol.

Molecular Properties

Compound Name(2E,4Z,6E)-6-(aminomethyl)octa-2,4,6-trien-3-ol
PubChem CID137393695
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(2E,4Z,6E)-6-(aminomethyl)octa-2,4,6-trien-3-ol
SMILESC/C=C(O)\C=C/C(=C\C)CN
InChIInChI=1S/C9H15NO/c1-3-8(7-10)5-6-9(11)4-2/h3-6,11H,7,10H2,1-2H3/b6-5-,8-3+,9-4+
InChIKeyRYXBMEGYXNWGTE-IUZLIDICSA-N
XLogP1.91
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 ≤ 51.91
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 (2E,4Z,6E)-6-(aminomethyl)octa-2,4,6-trien-3-ol?
The IUPAC name of (2E,4Z,6E)-6-(aminomethyl)octa-2,4,6-trien-3-ol (CID 137393695) is (2E,4Z,6E)-6-(aminomethyl)octa-2,4,6-trien-3-ol.
What is the SMILES notation for (2E,4Z,6E)-6-(aminomethyl)octa-2,4,6-trien-3-ol?
The canonical SMILES for (2E,4Z,6E)-6-(aminomethyl)octa-2,4,6-trien-3-ol is C/C=C(O)\C=C/C(=C\C)CN.
What is the InChIKey of (2E,4Z,6E)-6-(aminomethyl)octa-2,4,6-trien-3-ol?
The InChIKey is RYXBMEGYXNWGTE-IUZLIDICSA-N. The full InChI is InChI=1S/C9H15NO/c1-3-8(7-10)5-6-9(11)4-2/h3-6,11H,7,10H2,1-2H3/b6-5-,8-3+,9-4+.
What are the key properties of (2E,4Z,6E)-6-(aminomethyl)octa-2,4,6-trien-3-ol?
(2E,4Z,6E)-6-(aminomethyl)octa-2,4,6-trien-3-ol has a molecular weight of 153.22 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6E)-6-(aminomethyl)octa-2,4,6-trien-3-ol is sourced from PubChem (CID 137393695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).