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

C8H16O3 — CID 19373408

IUPAC2-but-3-enyl-2-(hydroxymethyl)propane-1,3-diol
SMILESC=CCCC(CO)(CO)CO
InChIInChI=1S/C8H16O3/c1-2-3-4-8(5-9,6-10)7-11/h2,9-11H,1,3-7H2
InChIKeyKACIGAZLDUPVAB-UHFFFAOYSA-N
MW160.21 g/mol
LogP-0.08
Rot. Bonds6

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

2-but-3-enyl-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 19373408) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is 2-but-3-enyl-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-but-3-enyl-2-(hydroxymethyl)propane-1,3-diol
PubChem CID19373408
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name2-but-3-enyl-2-(hydroxymethyl)propane-1,3-diol
SMILESC=CCCC(CO)(CO)CO
InChIInChI=1S/C8H16O3/c1-2-3-4-8(5-9,6-10)7-11/h2,9-11H,1,3-7H2
InChIKeyKACIGAZLDUPVAB-UHFFFAOYSA-N
XLogP-0.08
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 5-0.08
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-but-3-enyl-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-but-3-enyl-2-(hydroxymethyl)propane-1,3-diol (CID 19373408) is 2-but-3-enyl-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-but-3-enyl-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-but-3-enyl-2-(hydroxymethyl)propane-1,3-diol is C=CCCC(CO)(CO)CO.
What is the InChIKey of 2-but-3-enyl-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is KACIGAZLDUPVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3/c1-2-3-4-8(5-9,6-10)7-11/h2,9-11H,1,3-7H2.
What are the key properties of 2-but-3-enyl-2-(hydroxymethyl)propane-1,3-diol?
2-but-3-enyl-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 160.21 g/mol, XLogP of -0.08, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 19373408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).