2-(3-methyloxiran-2-yl)hex-3-ene-1,2,5-triol

C9H16O4 — CID 78069873

IUPAC2-(3-methyloxiran-2-yl)hex-3-ene-1,2,5-triol
SMILESCC(O)C=CC(O)(CO)C1OC1C
InChIInChI=1S/C9H16O4/c1-6(11)3-4-9(12,5-10)8-7(2)13-8/h3-4,6-8,10-12H,5H2,1-2H3
InChIKeyZXCYAEKEHIEQHD-UHFFFAOYSA-N
MW188.22 g/mol
LogP-0.57
Rot. Bonds4

About 2-(3-methyloxiran-2-yl)hex-3-ene-1,2,5-triol

2-(3-methyloxiran-2-yl)hex-3-ene-1,2,5-triol (PubChem CID 78069873) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 2-(3-methyloxiran-2-yl)hex-3-ene-1,2,5-triol.

Molecular Properties

Compound Name2-(3-methyloxiran-2-yl)hex-3-ene-1,2,5-triol
PubChem CID78069873
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name2-(3-methyloxiran-2-yl)hex-3-ene-1,2,5-triol
SMILESCC(O)C=CC(O)(CO)C1OC1C
InChIInChI=1S/C9H16O4/c1-6(11)3-4-9(12,5-10)8-7(2)13-8/h3-4,6-8,10-12H,5H2,1-2H3
InChIKeyZXCYAEKEHIEQHD-UHFFFAOYSA-N
XLogP-0.57
TPSA73.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyloxiran-2-yl)hex-3-ene-1,2,5-triol?
The IUPAC name of 2-(3-methyloxiran-2-yl)hex-3-ene-1,2,5-triol (CID 78069873) is 2-(3-methyloxiran-2-yl)hex-3-ene-1,2,5-triol.
What is the SMILES notation for 2-(3-methyloxiran-2-yl)hex-3-ene-1,2,5-triol?
The canonical SMILES for 2-(3-methyloxiran-2-yl)hex-3-ene-1,2,5-triol is CC(O)C=CC(O)(CO)C1OC1C.
What is the InChIKey of 2-(3-methyloxiran-2-yl)hex-3-ene-1,2,5-triol?
The InChIKey is ZXCYAEKEHIEQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-6(11)3-4-9(12,5-10)8-7(2)13-8/h3-4,6-8,10-12H,5H2,1-2H3.
What are the key properties of 2-(3-methyloxiran-2-yl)hex-3-ene-1,2,5-triol?
2-(3-methyloxiran-2-yl)hex-3-ene-1,2,5-triol has a molecular weight of 188.22 g/mol, XLogP of -0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyloxiran-2-yl)hex-3-ene-1,2,5-triol is sourced from PubChem (CID 78069873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).