2-(but-3-enylamino)-2-(hydroxymethyl)propane-1,3-diol

C8H17NO3 — CID 88976049

IUPAC2-(but-3-enylamino)-2-(hydroxymethyl)propane-1,3-diol
SMILESC=CCCNC(CO)(CO)CO
InChIInChI=1S/C8H17NO3/c1-2-3-4-9-8(5-10,6-11)7-12/h2,9-12H,1,3-7H2
InChIKeyLARHEJQLCCZTHA-UHFFFAOYSA-N
MW175.23 g/mol
LogP-1.13
Rot. Bonds7

About 2-(but-3-enylamino)-2-(hydroxymethyl)propane-1,3-diol

2-(but-3-enylamino)-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 88976049) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 2-(but-3-enylamino)-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(but-3-enylamino)-2-(hydroxymethyl)propane-1,3-diol
PubChem CID88976049
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Name2-(but-3-enylamino)-2-(hydroxymethyl)propane-1,3-diol
SMILESC=CCCNC(CO)(CO)CO
InChIInChI=1S/C8H17NO3/c1-2-3-4-9-8(5-10,6-11)7-12/h2,9-12H,1,3-7H2
InChIKeyLARHEJQLCCZTHA-UHFFFAOYSA-N
XLogP-1.13
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 5-1.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(but-3-enylamino)-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-(but-3-enylamino)-2-(hydroxymethyl)propane-1,3-diol (CID 88976049) is 2-(but-3-enylamino)-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-(but-3-enylamino)-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-(but-3-enylamino)-2-(hydroxymethyl)propane-1,3-diol is C=CCCNC(CO)(CO)CO.
What is the InChIKey of 2-(but-3-enylamino)-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is LARHEJQLCCZTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3/c1-2-3-4-9-8(5-10,6-11)7-12/h2,9-12H,1,3-7H2.
What are the key properties of 2-(but-3-enylamino)-2-(hydroxymethyl)propane-1,3-diol?
2-(but-3-enylamino)-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 175.23 g/mol, XLogP of -1.13, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-3-enylamino)-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 88976049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).