2-(hydroxymethyl)-2-(prop-2-ynoxymethyl)propane-1,3-diol

C8H14O4 — CID 87656113

IUPAC2-(hydroxymethyl)-2-(prop-2-ynoxymethyl)propane-1,3-diol
SMILESC#CCOCC(CO)(CO)CO
InChIInChI=1S/C8H14O4/c1-2-3-12-7-8(4-9,5-10)6-11/h1,9-11H,3-7H2
InChIKeyYUTJNRVLTYHLCH-UHFFFAOYSA-N
MW174.20 g/mol
LogP-1.40
Rot. Bonds6

About 2-(hydroxymethyl)-2-(prop-2-ynoxymethyl)propane-1,3-diol

2-(hydroxymethyl)-2-(prop-2-ynoxymethyl)propane-1,3-diol (PubChem CID 87656113) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-(prop-2-ynoxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-(prop-2-ynoxymethyl)propane-1,3-diol
PubChem CID87656113
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name2-(hydroxymethyl)-2-(prop-2-ynoxymethyl)propane-1,3-diol
SMILESC#CCOCC(CO)(CO)CO
InChIInChI=1S/C8H14O4/c1-2-3-12-7-8(4-9,5-10)6-11/h1,9-11H,3-7H2
InChIKeyYUTJNRVLTYHLCH-UHFFFAOYSA-N
XLogP-1.40
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-1.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-(prop-2-ynoxymethyl)propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-(prop-2-ynoxymethyl)propane-1,3-diol (CID 87656113) is 2-(hydroxymethyl)-2-(prop-2-ynoxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-(prop-2-ynoxymethyl)propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-(prop-2-ynoxymethyl)propane-1,3-diol is C#CCOCC(CO)(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-2-(prop-2-ynoxymethyl)propane-1,3-diol?
The InChIKey is YUTJNRVLTYHLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-2-3-12-7-8(4-9,5-10)6-11/h1,9-11H,3-7H2.
What are the key properties of 2-(hydroxymethyl)-2-(prop-2-ynoxymethyl)propane-1,3-diol?
2-(hydroxymethyl)-2-(prop-2-ynoxymethyl)propane-1,3-diol has a molecular weight of 174.20 g/mol, XLogP of -1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-(prop-2-ynoxymethyl)propane-1,3-diol is sourced from PubChem (CID 87656113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).