(2E,4Z,6Z)-5-amino-2-chloroocta-2,4,6-trien-4-ol

C8H12ClNO — CID 89076324

IUPAC(2E,4Z,6Z)-5-amino-2-chloroocta-2,4,6-trien-4-ol
SMILESC/C=C\C(N)=C(O)/C=C(\C)Cl
InChIInChI=1S/C8H12ClNO/c1-3-4-7(10)8(11)5-6(2)9/h3-5,11H,10H2,1-2H3/b4-3-,6-5+,8-7-
InChIKeyUWBHQPSHIBAZKJ-UBXFYOHCSA-N
MW173.64 g/mol
LogP2.43
Rot. Bonds2

About (2E,4Z,6Z)-5-amino-2-chloroocta-2,4,6-trien-4-ol

(2E,4Z,6Z)-5-amino-2-chloroocta-2,4,6-trien-4-ol (PubChem CID 89076324) has the molecular formula C8H12ClNO and a molecular weight of 173.64 g/mol. Its IUPAC name is (2E,4Z,6Z)-5-amino-2-chloroocta-2,4,6-trien-4-ol.

Molecular Properties

Compound Name(2E,4Z,6Z)-5-amino-2-chloroocta-2,4,6-trien-4-ol
PubChem CID89076324
Molecular FormulaC8H12ClNO
Molecular Weight173.64 g/mol
Exact Mass173.06
IUPAC Name(2E,4Z,6Z)-5-amino-2-chloroocta-2,4,6-trien-4-ol
SMILESC/C=C\C(N)=C(O)/C=C(\C)Cl
InChIInChI=1S/C8H12ClNO/c1-3-4-7(10)8(11)5-6(2)9/h3-5,11H,10H2,1-2H3/b4-3-,6-5+,8-7-
InChIKeyUWBHQPSHIBAZKJ-UBXFYOHCSA-N
XLogP2.43
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.64
LogP ≤ 52.43
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,6Z)-5-amino-2-chloroocta-2,4,6-trien-4-ol?
The IUPAC name of (2E,4Z,6Z)-5-amino-2-chloroocta-2,4,6-trien-4-ol (CID 89076324) is (2E,4Z,6Z)-5-amino-2-chloroocta-2,4,6-trien-4-ol.
What is the SMILES notation for (2E,4Z,6Z)-5-amino-2-chloroocta-2,4,6-trien-4-ol?
The canonical SMILES for (2E,4Z,6Z)-5-amino-2-chloroocta-2,4,6-trien-4-ol is C/C=C\C(N)=C(O)/C=C(\C)Cl.
What is the InChIKey of (2E,4Z,6Z)-5-amino-2-chloroocta-2,4,6-trien-4-ol?
The InChIKey is UWBHQPSHIBAZKJ-UBXFYOHCSA-N. The full InChI is InChI=1S/C8H12ClNO/c1-3-4-7(10)8(11)5-6(2)9/h3-5,11H,10H2,1-2H3/b4-3-,6-5+,8-7-.
What are the key properties of (2E,4Z,6Z)-5-amino-2-chloroocta-2,4,6-trien-4-ol?
(2E,4Z,6Z)-5-amino-2-chloroocta-2,4,6-trien-4-ol has a molecular weight of 173.64 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6Z)-5-amino-2-chloroocta-2,4,6-trien-4-ol is sourced from PubChem (CID 89076324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).