2-(hydroxymethyl)-4-prop-2-ynoxyoxane-3,5-diol

C9H14O5 — CID 149018534

IUPAC2-(hydroxymethyl)-4-prop-2-ynoxyoxane-3,5-diol
SMILESC#CCOC1C(O)COC(CO)C1O
InChIInChI=1S/C9H14O5/c1-2-3-13-9-6(11)5-14-7(4-10)8(9)12/h1,6-12H,3-5H2
InChIKeyQDABECBHXWILKB-UHFFFAOYSA-N
MW202.21 g/mol
LogP-1.88
Rot. Bonds3

About 2-(hydroxymethyl)-4-prop-2-ynoxyoxane-3,5-diol

2-(hydroxymethyl)-4-prop-2-ynoxyoxane-3,5-diol (PubChem CID 149018534) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-prop-2-ynoxyoxane-3,5-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-prop-2-ynoxyoxane-3,5-diol
PubChem CID149018534
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name2-(hydroxymethyl)-4-prop-2-ynoxyoxane-3,5-diol
SMILESC#CCOC1C(O)COC(CO)C1O
InChIInChI=1S/C9H14O5/c1-2-3-13-9-6(11)5-14-7(4-10)8(9)12/h1,6-12H,3-5H2
InChIKeyQDABECBHXWILKB-UHFFFAOYSA-N
XLogP-1.88
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-1.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-prop-2-ynoxyoxane-3,5-diol?
The IUPAC name of 2-(hydroxymethyl)-4-prop-2-ynoxyoxane-3,5-diol (CID 149018534) is 2-(hydroxymethyl)-4-prop-2-ynoxyoxane-3,5-diol.
What is the SMILES notation for 2-(hydroxymethyl)-4-prop-2-ynoxyoxane-3,5-diol?
The canonical SMILES for 2-(hydroxymethyl)-4-prop-2-ynoxyoxane-3,5-diol is C#CCOC1C(O)COC(CO)C1O.
What is the InChIKey of 2-(hydroxymethyl)-4-prop-2-ynoxyoxane-3,5-diol?
The InChIKey is QDABECBHXWILKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-2-3-13-9-6(11)5-14-7(4-10)8(9)12/h1,6-12H,3-5H2.
What are the key properties of 2-(hydroxymethyl)-4-prop-2-ynoxyoxane-3,5-diol?
2-(hydroxymethyl)-4-prop-2-ynoxyoxane-3,5-diol has a molecular weight of 202.21 g/mol, XLogP of -1.88, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-prop-2-ynoxyoxane-3,5-diol is sourced from PubChem (CID 149018534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).