5-amino-3-(2-hydroxyethyl)hept-3-ene-1,7-diol

C9H19NO3 — CID 118014788

IUPAC5-amino-3-(2-hydroxyethyl)hept-3-ene-1,7-diol
SMILESNC(C=C(CCO)CCO)CCO
InChIInChI=1S/C9H19NO3/c10-9(3-6-13)7-8(1-4-11)2-5-12/h7,9,11-13H,1-6,10H2
InChIKeyLUKNKGXGIAHXRV-UHFFFAOYSA-N
MW189.25 g/mol
LogP-0.61
Rot. Bonds7

About 5-amino-3-(2-hydroxyethyl)hept-3-ene-1,7-diol

5-amino-3-(2-hydroxyethyl)hept-3-ene-1,7-diol (PubChem CID 118014788) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is 5-amino-3-(2-hydroxyethyl)hept-3-ene-1,7-diol.

Molecular Properties

Compound Name5-amino-3-(2-hydroxyethyl)hept-3-ene-1,7-diol
PubChem CID118014788
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Name5-amino-3-(2-hydroxyethyl)hept-3-ene-1,7-diol
SMILESNC(C=C(CCO)CCO)CCO
InChIInChI=1S/C9H19NO3/c10-9(3-6-13)7-8(1-4-11)2-5-12/h7,9,11-13H,1-6,10H2
InChIKeyLUKNKGXGIAHXRV-UHFFFAOYSA-N
XLogP-0.61
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 5-amino-3-(2-hydroxyethyl)hept-3-ene-1,7-diol?
The IUPAC name of 5-amino-3-(2-hydroxyethyl)hept-3-ene-1,7-diol (CID 118014788) is 5-amino-3-(2-hydroxyethyl)hept-3-ene-1,7-diol.
What is the SMILES notation for 5-amino-3-(2-hydroxyethyl)hept-3-ene-1,7-diol?
The canonical SMILES for 5-amino-3-(2-hydroxyethyl)hept-3-ene-1,7-diol is NC(C=C(CCO)CCO)CCO.
What is the InChIKey of 5-amino-3-(2-hydroxyethyl)hept-3-ene-1,7-diol?
The InChIKey is LUKNKGXGIAHXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3/c10-9(3-6-13)7-8(1-4-11)2-5-12/h7,9,11-13H,1-6,10H2.
What are the key properties of 5-amino-3-(2-hydroxyethyl)hept-3-ene-1,7-diol?
5-amino-3-(2-hydroxyethyl)hept-3-ene-1,7-diol has a molecular weight of 189.25 g/mol, XLogP of -0.61, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(2-hydroxyethyl)hept-3-ene-1,7-diol is sourced from PubChem (CID 118014788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).