(E,2S)-2,6-diaminohex-5-ene-1,1-diol

C6H14N2O2 — CID 176936728

IUPAC(E,2S)-2,6-diaminohex-5-ene-1,1-diol
SMILESN/C=C/CC[C@H](N)C(O)O
InChIInChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h2,4-6,9-10H,1,3,7-8H2/b4-2+/t5-/m0/s1
InChIKeyQMVSIJZGGJMXPU-FYTLMZHYSA-N
MW146.19 g/mol
LogP-1.12
Rot. Bonds4

About (E,2S)-2,6-diaminohex-5-ene-1,1-diol

(E,2S)-2,6-diaminohex-5-ene-1,1-diol (PubChem CID 176936728) has the molecular formula C6H14N2O2 and a molecular weight of 146.19 g/mol. Its IUPAC name is (E,2S)-2,6-diaminohex-5-ene-1,1-diol.

Molecular Properties

Compound Name(E,2S)-2,6-diaminohex-5-ene-1,1-diol
PubChem CID176936728
Molecular FormulaC6H14N2O2
Molecular Weight146.19 g/mol
Exact Mass146.11
IUPAC Name(E,2S)-2,6-diaminohex-5-ene-1,1-diol
SMILESN/C=C/CC[C@H](N)C(O)O
InChIInChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h2,4-6,9-10H,1,3,7-8H2/b4-2+/t5-/m0/s1
InChIKeyQMVSIJZGGJMXPU-FYTLMZHYSA-N
XLogP-1.12
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-Aminohex-5-ene-1,1-diol
CID 87757846
4-Aminohex-5-ene-1,1-diol
CID 87905737
2-Aminopent-4-ene-1,1-diol
CID 88796838
(2R)-2-aminopent-4-ene-1,1-diol
CID 142994309
(E)-6-aminohex-5-ene-1,1-diol
CID 163840994

Frequently Asked Questions

What is the IUPAC name of (E,2S)-2,6-diaminohex-5-ene-1,1-diol?
The IUPAC name of (E,2S)-2,6-diaminohex-5-ene-1,1-diol (CID 176936728) is (E,2S)-2,6-diaminohex-5-ene-1,1-diol.
What is the SMILES notation for (E,2S)-2,6-diaminohex-5-ene-1,1-diol?
The canonical SMILES for (E,2S)-2,6-diaminohex-5-ene-1,1-diol is N/C=C/CC[C@H](N)C(O)O.
What is the InChIKey of (E,2S)-2,6-diaminohex-5-ene-1,1-diol?
The InChIKey is QMVSIJZGGJMXPU-FYTLMZHYSA-N. The full InChI is InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h2,4-6,9-10H,1,3,7-8H2/b4-2+/t5-/m0/s1.
What are the key properties of (E,2S)-2,6-diaminohex-5-ene-1,1-diol?
(E,2S)-2,6-diaminohex-5-ene-1,1-diol has a molecular weight of 146.19 g/mol, XLogP of -1.12, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2,6-diaminohex-5-ene-1,1-diol is sourced from PubChem (CID 176936728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).