(1E,2S,3R,5S)-1-hydroxyimino-3-methylhexane-2,5-diol

C7H15NO3 — CID 89313325

IUPAC(1E,2S,3R,5S)-1-hydroxyimino-3-methylhexane-2,5-diol
SMILESC[C@H](O)C[C@@H](C)[C@H](O)/C=N/O
InChIInChI=1S/C7H15NO3/c1-5(3-6(2)9)7(10)4-8-11/h4-7,9-11H,3H2,1-2H3/b8-4+/t5-,6+,7-/m1/s1
InChIKeyQGPKLTCEZMWHAW-PBAQTBJHSA-N
MW161.20 g/mol
LogP0.21
Rot. Bonds4

About (1E,2S,3R,5S)-1-hydroxyimino-3-methylhexane-2,5-diol

(1E,2S,3R,5S)-1-hydroxyimino-3-methylhexane-2,5-diol (PubChem CID 89313325) has the molecular formula C7H15NO3 and a molecular weight of 161.20 g/mol. Its IUPAC name is (1E,2S,3R,5S)-1-hydroxyimino-3-methylhexane-2,5-diol.

Molecular Properties

Compound Name(1E,2S,3R,5S)-1-hydroxyimino-3-methylhexane-2,5-diol
PubChem CID89313325
Molecular FormulaC7H15NO3
Molecular Weight161.20 g/mol
Exact Mass161.11
IUPAC Name(1E,2S,3R,5S)-1-hydroxyimino-3-methylhexane-2,5-diol
SMILESC[C@H](O)C[C@@H](C)[C@H](O)/C=N/O
InChIInChI=1S/C7H15NO3/c1-5(3-6(2)9)7(10)4-8-11/h4-7,9-11H,3H2,1-2H3/b8-4+/t5-,6+,7-/m1/s1
InChIKeyQGPKLTCEZMWHAW-PBAQTBJHSA-N
XLogP0.21
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (1E,2S,3R,5S)-1-hydroxyimino-3-methylhexane-2,5-diol?
The IUPAC name of (1E,2S,3R,5S)-1-hydroxyimino-3-methylhexane-2,5-diol (CID 89313325) is (1E,2S,3R,5S)-1-hydroxyimino-3-methylhexane-2,5-diol.
What is the SMILES notation for (1E,2S,3R,5S)-1-hydroxyimino-3-methylhexane-2,5-diol?
The canonical SMILES for (1E,2S,3R,5S)-1-hydroxyimino-3-methylhexane-2,5-diol is C[C@H](O)C[C@@H](C)[C@H](O)/C=N/O.
What is the InChIKey of (1E,2S,3R,5S)-1-hydroxyimino-3-methylhexane-2,5-diol?
The InChIKey is QGPKLTCEZMWHAW-PBAQTBJHSA-N. The full InChI is InChI=1S/C7H15NO3/c1-5(3-6(2)9)7(10)4-8-11/h4-7,9-11H,3H2,1-2H3/b8-4+/t5-,6+,7-/m1/s1.
What are the key properties of (1E,2S,3R,5S)-1-hydroxyimino-3-methylhexane-2,5-diol?
(1E,2S,3R,5S)-1-hydroxyimino-3-methylhexane-2,5-diol has a molecular weight of 161.20 g/mol, XLogP of 0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,2S,3R,5S)-1-hydroxyimino-3-methylhexane-2,5-diol is sourced from PubChem (CID 89313325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).