2-(methylamino)hex-4-ene-1,3-diol

C7H15NO2 — CID 72584650

IUPAC2-(methylamino)hex-4-ene-1,3-diol
SMILESCC=CC(O)C(CO)NC
InChIInChI=1S/C7H15NO2/c1-3-4-7(10)6(5-9)8-2/h3-4,6-10H,5H2,1-2H3
InChIKeyZZHJXHQMMYMIQN-UHFFFAOYSA-N
MW145.20 g/mol
LogP-0.50
Rot. Bonds4

About 2-(methylamino)hex-4-ene-1,3-diol

2-(methylamino)hex-4-ene-1,3-diol (PubChem CID 72584650) has the molecular formula C7H15NO2 and a molecular weight of 145.20 g/mol. Its IUPAC name is 2-(methylamino)hex-4-ene-1,3-diol.

Molecular Properties

Compound Name2-(methylamino)hex-4-ene-1,3-diol
PubChem CID72584650
Molecular FormulaC7H15NO2
Molecular Weight145.20 g/mol
Exact Mass145.11
IUPAC Name2-(methylamino)hex-4-ene-1,3-diol
SMILESCC=CC(O)C(CO)NC
InChIInChI=1S/C7H15NO2/c1-3-4-7(10)6(5-9)8-2/h3-4,6-10H,5H2,1-2H3
InChIKeyZZHJXHQMMYMIQN-UHFFFAOYSA-N
XLogP-0.50
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.20
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)hex-4-ene-1,3-diol?
The IUPAC name of 2-(methylamino)hex-4-ene-1,3-diol (CID 72584650) is 2-(methylamino)hex-4-ene-1,3-diol.
What is the SMILES notation for 2-(methylamino)hex-4-ene-1,3-diol?
The canonical SMILES for 2-(methylamino)hex-4-ene-1,3-diol is CC=CC(O)C(CO)NC.
What is the InChIKey of 2-(methylamino)hex-4-ene-1,3-diol?
The InChIKey is ZZHJXHQMMYMIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2/c1-3-4-7(10)6(5-9)8-2/h3-4,6-10H,5H2,1-2H3.
What are the key properties of 2-(methylamino)hex-4-ene-1,3-diol?
2-(methylamino)hex-4-ene-1,3-diol has a molecular weight of 145.20 g/mol, XLogP of -0.50, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)hex-4-ene-1,3-diol is sourced from PubChem (CID 72584650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).