4-[(3Z)-3-hydroxyiminobutyl]-2,6-bis(hydroxymethyl)phenol

C12H17NO4 — CID 22095446

IUPAC4-[(3Z)-3-hydroxyiminobutyl]-2,6-bis(hydroxymethyl)phenol
SMILESC/C(CCc1cc(CO)c(O)c(CO)c1)=N/O
InChIInChI=1S/C12H17NO4/c1-8(13-17)2-3-9-4-10(6-14)12(16)11(5-9)7-15/h4-5,14-17H,2-3,6-7H2,1H3/b13-8-
InChIKeyJNNYBQFBLOARMJ-JYRVWZFOSA-N
MW239.27 g/mol
LogP1.16
Rot. Bonds5

About 4-[(3Z)-3-hydroxyiminobutyl]-2,6-bis(hydroxymethyl)phenol

4-[(3Z)-3-hydroxyiminobutyl]-2,6-bis(hydroxymethyl)phenol (PubChem CID 22095446) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-[(3Z)-3-hydroxyiminobutyl]-2,6-bis(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-[(3Z)-3-hydroxyiminobutyl]-2,6-bis(hydroxymethyl)phenol
PubChem CID22095446
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name4-[(3Z)-3-hydroxyiminobutyl]-2,6-bis(hydroxymethyl)phenol
SMILESC/C(CCc1cc(CO)c(O)c(CO)c1)=N/O
InChIInChI=1S/C12H17NO4/c1-8(13-17)2-3-9-4-10(6-14)12(16)11(5-9)7-15/h4-5,14-17H,2-3,6-7H2,1H3/b13-8-
InChIKeyJNNYBQFBLOARMJ-JYRVWZFOSA-N
XLogP1.16
TPSA93.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-3-hydroxyiminobutyl]-2,6-bis(hydroxymethyl)phenol?
The IUPAC name of 4-[(3Z)-3-hydroxyiminobutyl]-2,6-bis(hydroxymethyl)phenol (CID 22095446) is 4-[(3Z)-3-hydroxyiminobutyl]-2,6-bis(hydroxymethyl)phenol.
What is the SMILES notation for 4-[(3Z)-3-hydroxyiminobutyl]-2,6-bis(hydroxymethyl)phenol?
The canonical SMILES for 4-[(3Z)-3-hydroxyiminobutyl]-2,6-bis(hydroxymethyl)phenol is C/C(CCc1cc(CO)c(O)c(CO)c1)=N/O.
What is the InChIKey of 4-[(3Z)-3-hydroxyiminobutyl]-2,6-bis(hydroxymethyl)phenol?
The InChIKey is JNNYBQFBLOARMJ-JYRVWZFOSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8(13-17)2-3-9-4-10(6-14)12(16)11(5-9)7-15/h4-5,14-17H,2-3,6-7H2,1H3/b13-8-.
What are the key properties of 4-[(3Z)-3-hydroxyiminobutyl]-2,6-bis(hydroxymethyl)phenol?
4-[(3Z)-3-hydroxyiminobutyl]-2,6-bis(hydroxymethyl)phenol has a molecular weight of 239.27 g/mol, XLogP of 1.16, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-3-hydroxyiminobutyl]-2,6-bis(hydroxymethyl)phenol is sourced from PubChem (CID 22095446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).