(2E,4E,6S,7R)-6-azaniumyl-7-hydroxyocta-2,4-dienoate

C8H13NO3 — CID 176808093

IUPAC(2E,4E,6S,7R)-6-azaniumyl-7-hydroxyocta-2,4-dienoate
SMILESC[C@@H](O)[C@@H]([NH3+])/C=C/C=C/C(=O)[O-]
InChIInChI=1S/C8H13NO3/c1-6(10)7(9)4-2-3-5-8(11)12/h2-7,10H,9H2,1H3,(H,11,12)/b4-2+,5-3+/t6-,7+/m1/s1
InChIKeyUBDHRDHDYOTZMN-FRYAYZIISA-N
MW171.20 g/mol
LogP-2.16
Rot. Bonds4

About (2E,4E,6S,7R)-6-azaniumyl-7-hydroxyocta-2,4-dienoate

(2E,4E,6S,7R)-6-azaniumyl-7-hydroxyocta-2,4-dienoate (PubChem CID 176808093) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (2E,4E,6S,7R)-6-azaniumyl-7-hydroxyocta-2,4-dienoate.

Molecular Properties

Compound Name(2E,4E,6S,7R)-6-azaniumyl-7-hydroxyocta-2,4-dienoate
PubChem CID176808093
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(2E,4E,6S,7R)-6-azaniumyl-7-hydroxyocta-2,4-dienoate
SMILESC[C@@H](O)[C@@H]([NH3+])/C=C/C=C/C(=O)[O-]
InChIInChI=1S/C8H13NO3/c1-6(10)7(9)4-2-3-5-8(11)12/h2-7,10H,9H2,1H3,(H,11,12)/b4-2+,5-3+/t6-,7+/m1/s1
InChIKeyUBDHRDHDYOTZMN-FRYAYZIISA-N
XLogP-2.16
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-2.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6S,7R)-6-azaniumyl-7-hydroxyocta-2,4-dienoate?
The IUPAC name of (2E,4E,6S,7R)-6-azaniumyl-7-hydroxyocta-2,4-dienoate (CID 176808093) is (2E,4E,6S,7R)-6-azaniumyl-7-hydroxyocta-2,4-dienoate.
What is the SMILES notation for (2E,4E,6S,7R)-6-azaniumyl-7-hydroxyocta-2,4-dienoate?
The canonical SMILES for (2E,4E,6S,7R)-6-azaniumyl-7-hydroxyocta-2,4-dienoate is C[C@@H](O)[C@@H]([NH3+])/C=C/C=C/C(=O)[O-].
What is the InChIKey of (2E,4E,6S,7R)-6-azaniumyl-7-hydroxyocta-2,4-dienoate?
The InChIKey is UBDHRDHDYOTZMN-FRYAYZIISA-N. The full InChI is InChI=1S/C8H13NO3/c1-6(10)7(9)4-2-3-5-8(11)12/h2-7,10H,9H2,1H3,(H,11,12)/b4-2+,5-3+/t6-,7+/m1/s1.
What are the key properties of (2E,4E,6S,7R)-6-azaniumyl-7-hydroxyocta-2,4-dienoate?
(2E,4E,6S,7R)-6-azaniumyl-7-hydroxyocta-2,4-dienoate has a molecular weight of 171.20 g/mol, XLogP of -2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6S,7R)-6-azaniumyl-7-hydroxyocta-2,4-dienoate is sourced from PubChem (CID 176808093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).