[(E,2S,3R)-5-hydroxy-3-methylpent-4-en-2-yl]-methylideneazanium

C7H14NO+ — CID 102162634

IUPAC[(E,2S,3R)-5-hydroxy-3-methylpent-4-en-2-yl]-methylideneazanium
SMILESC=[NH+][C@@H](C)[C@H](C)/C=C/O
InChIInChI=1S/C7H13NO/c1-6(4-5-9)7(2)8-3/h4-7,9H,3H2,1-2H3/p+1/b5-4+/t6-,7+/m1/s1
InChIKeyWZAPGTVFEPJZDY-ZVCMNORXSA-O
MW128.19 g/mol
LogP-0.14
Rot. Bonds3

About [(E,2S,3R)-5-hydroxy-3-methylpent-4-en-2-yl]-methylideneazanium

[(E,2S,3R)-5-hydroxy-3-methylpent-4-en-2-yl]-methylideneazanium (PubChem CID 102162634) has the molecular formula C7H14NO+ and a molecular weight of 128.19 g/mol. Its IUPAC name is [(E,2S,3R)-5-hydroxy-3-methylpent-4-en-2-yl]-methylideneazanium.

Molecular Properties

Compound Name[(E,2S,3R)-5-hydroxy-3-methylpent-4-en-2-yl]-methylideneazanium
PubChem CID102162634
Molecular FormulaC7H14NO+
Molecular Weight128.19 g/mol
Exact Mass128.11
IUPAC Name[(E,2S,3R)-5-hydroxy-3-methylpent-4-en-2-yl]-methylideneazanium
SMILESC=[NH+][C@@H](C)[C@H](C)/C=C/O
InChIInChI=1S/C7H13NO/c1-6(4-5-9)7(2)8-3/h4-7,9H,3H2,1-2H3/p+1/b5-4+/t6-,7+/m1/s1
InChIKeyWZAPGTVFEPJZDY-ZVCMNORXSA-O
XLogP-0.14
TPSA34.20 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.19
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-5-hydroxy-3-methylpent-4-en-2-yl]-methylideneazanium?
The IUPAC name of [(E,2S,3R)-5-hydroxy-3-methylpent-4-en-2-yl]-methylideneazanium (CID 102162634) is [(E,2S,3R)-5-hydroxy-3-methylpent-4-en-2-yl]-methylideneazanium.
What is the SMILES notation for [(E,2S,3R)-5-hydroxy-3-methylpent-4-en-2-yl]-methylideneazanium?
The canonical SMILES for [(E,2S,3R)-5-hydroxy-3-methylpent-4-en-2-yl]-methylideneazanium is C=[NH+][C@@H](C)[C@H](C)/C=C/O.
What is the InChIKey of [(E,2S,3R)-5-hydroxy-3-methylpent-4-en-2-yl]-methylideneazanium?
The InChIKey is WZAPGTVFEPJZDY-ZVCMNORXSA-O. The full InChI is InChI=1S/C7H13NO/c1-6(4-5-9)7(2)8-3/h4-7,9H,3H2,1-2H3/p+1/b5-4+/t6-,7+/m1/s1.
What are the key properties of [(E,2S,3R)-5-hydroxy-3-methylpent-4-en-2-yl]-methylideneazanium?
[(E,2S,3R)-5-hydroxy-3-methylpent-4-en-2-yl]-methylideneazanium has a molecular weight of 128.19 g/mol, XLogP of -0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R)-5-hydroxy-3-methylpent-4-en-2-yl]-methylideneazanium is sourced from PubChem (CID 102162634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).