2-amino-3-prop-1-enylhex-3-ene-1,1-diol

C9H17NO2 — CID 91473851

IUPAC2-amino-3-prop-1-enylhex-3-ene-1,1-diol
SMILESCC=CC(=CCC)C(N)C(O)O
InChIInChI=1S/C9H17NO2/c1-3-5-7(6-4-2)8(10)9(11)12/h3,5-6,8-9,11-12H,4,10H2,1-2H3
InChIKeyFVDFYRIAWOYPSF-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.54
Rot. Bonds4

About 2-amino-3-prop-1-enylhex-3-ene-1,1-diol

2-amino-3-prop-1-enylhex-3-ene-1,1-diol (PubChem CID 91473851) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-amino-3-prop-1-enylhex-3-ene-1,1-diol.

Molecular Properties

Compound Name2-amino-3-prop-1-enylhex-3-ene-1,1-diol
PubChem CID91473851
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name2-amino-3-prop-1-enylhex-3-ene-1,1-diol
SMILESCC=CC(=CCC)C(N)C(O)O
InChIInChI=1S/C9H17NO2/c1-3-5-7(6-4-2)8(10)9(11)12/h3,5-6,8-9,11-12H,4,10H2,1-2H3
InChIKeyFVDFYRIAWOYPSF-UHFFFAOYSA-N
XLogP0.54
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-3-prop-1-enylhex-3-ene-1,1-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-prop-1-enylhex-3-ene-1,1-diol?
The IUPAC name of 2-amino-3-prop-1-enylhex-3-ene-1,1-diol (CID 91473851) is 2-amino-3-prop-1-enylhex-3-ene-1,1-diol.
What is the SMILES notation for 2-amino-3-prop-1-enylhex-3-ene-1,1-diol?
The canonical SMILES for 2-amino-3-prop-1-enylhex-3-ene-1,1-diol is CC=CC(=CCC)C(N)C(O)O.
What is the InChIKey of 2-amino-3-prop-1-enylhex-3-ene-1,1-diol?
The InChIKey is FVDFYRIAWOYPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-3-5-7(6-4-2)8(10)9(11)12/h3,5-6,8-9,11-12H,4,10H2,1-2H3.
What are the key properties of 2-amino-3-prop-1-enylhex-3-ene-1,1-diol?
2-amino-3-prop-1-enylhex-3-ene-1,1-diol has a molecular weight of 171.24 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-prop-1-enylhex-3-ene-1,1-diol is sourced from PubChem (CID 91473851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).