[3-hydroxy-2,2-bis(hydroxymethyl)propyl]-oxido-prop-1-enyloxidanium

C8H16O5 — CID 141178080

IUPAC[3-hydroxy-2,2-bis(hydroxymethyl)propyl]-oxido-prop-1-enyloxidanium
SMILESCC=C[O+]([O-])CC(CO)(CO)CO
InChIInChI=1S/C8H16O5/c1-2-3-13(12)7-8(4-9,5-10)6-11/h2-3,9-11H,4-7H2,1H3
InChIKeyZKFUTLYBVXKVNX-UHFFFAOYSA-N
MW192.21 g/mol
LogP-1.69
Rot. Bonds6

About [3-hydroxy-2,2-bis(hydroxymethyl)propyl]-oxido-prop-1-enyloxidanium

[3-hydroxy-2,2-bis(hydroxymethyl)propyl]-oxido-prop-1-enyloxidanium (PubChem CID 141178080) has the molecular formula C8H16O5 and a molecular weight of 192.21 g/mol. Its IUPAC name is [3-hydroxy-2,2-bis(hydroxymethyl)propyl]-oxido-prop-1-enyloxidanium.

Molecular Properties

Compound Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl]-oxido-prop-1-enyloxidanium
PubChem CID141178080
Molecular FormulaC8H16O5
Molecular Weight192.21 g/mol
Exact Mass192.10
IUPAC Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl]-oxido-prop-1-enyloxidanium
SMILESCC=C[O+]([O-])CC(CO)(CO)CO
InChIInChI=1S/C8H16O5/c1-2-3-13(12)7-8(4-9,5-10)6-11/h2-3,9-11H,4-7H2,1H3
InChIKeyZKFUTLYBVXKVNX-UHFFFAOYSA-N
XLogP-1.69
TPSA86.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 5-1.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl]-oxido-prop-1-enyloxidanium?
The IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl]-oxido-prop-1-enyloxidanium (CID 141178080) is [3-hydroxy-2,2-bis(hydroxymethyl)propyl]-oxido-prop-1-enyloxidanium.
What is the SMILES notation for [3-hydroxy-2,2-bis(hydroxymethyl)propyl]-oxido-prop-1-enyloxidanium?
The canonical SMILES for [3-hydroxy-2,2-bis(hydroxymethyl)propyl]-oxido-prop-1-enyloxidanium is CC=C[O+]([O-])CC(CO)(CO)CO.
What is the InChIKey of [3-hydroxy-2,2-bis(hydroxymethyl)propyl]-oxido-prop-1-enyloxidanium?
The InChIKey is ZKFUTLYBVXKVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O5/c1-2-3-13(12)7-8(4-9,5-10)6-11/h2-3,9-11H,4-7H2,1H3.
What are the key properties of [3-hydroxy-2,2-bis(hydroxymethyl)propyl]-oxido-prop-1-enyloxidanium?
[3-hydroxy-2,2-bis(hydroxymethyl)propyl]-oxido-prop-1-enyloxidanium has a molecular weight of 192.21 g/mol, XLogP of -1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2,2-bis(hydroxymethyl)propyl]-oxido-prop-1-enyloxidanium is sourced from PubChem (CID 141178080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).