3-hydroxypropoxymethanediol

C4H10O4 — CID 54044719

IUPAC3-hydroxypropoxymethanediol
SMILESOCCCOC(O)O
InChIInChI=1S/C4H10O4/c5-2-1-3-8-4(6)7/h4-7H,1-3H2
InChIKeyLOTJZAKMVLJGMJ-UHFFFAOYSA-N
MW122.12 g/mol
LogP-1.35
Rot. Bonds4

About 3-hydroxypropoxymethanediol

3-hydroxypropoxymethanediol (PubChem CID 54044719) has the molecular formula C4H10O4 and a molecular weight of 122.12 g/mol. Its IUPAC name is 3-hydroxypropoxymethanediol.

Molecular Properties

Compound Name3-hydroxypropoxymethanediol
PubChem CID54044719
Molecular FormulaC4H10O4
Molecular Weight122.12 g/mol
Exact Mass122.06
IUPAC Name3-hydroxypropoxymethanediol
SMILESOCCCOC(O)O
InChIInChI=1S/C4H10O4/c5-2-1-3-8-4(6)7/h4-7H,1-3H2
InChIKeyLOTJZAKMVLJGMJ-UHFFFAOYSA-N
XLogP-1.35
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.12
LogP ≤ 5-1.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropoxymethanediol?
The IUPAC name of 3-hydroxypropoxymethanediol (CID 54044719) is 3-hydroxypropoxymethanediol.
What is the SMILES notation for 3-hydroxypropoxymethanediol?
The canonical SMILES for 3-hydroxypropoxymethanediol is OCCCOC(O)O.
What is the InChIKey of 3-hydroxypropoxymethanediol?
The InChIKey is LOTJZAKMVLJGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O4/c5-2-1-3-8-4(6)7/h4-7H,1-3H2.
What are the key properties of 3-hydroxypropoxymethanediol?
3-hydroxypropoxymethanediol has a molecular weight of 122.12 g/mol, XLogP of -1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropoxymethanediol is sourced from PubChem (CID 54044719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).