2-(hydroxymethyl)-3-propoxybutane-1,4-diol

C8H18O4 — CID 18957266

IUPAC2-(hydroxymethyl)-3-propoxybutane-1,4-diol
SMILESCCCOC(CO)C(CO)CO
InChIInChI=1S/C8H18O4/c1-2-3-12-8(6-11)7(4-9)5-10/h7-11H,2-6H2,1H3
InChIKeyBPJGYOCSWUULFS-UHFFFAOYSA-N
MW178.23 g/mol
LogP-0.63
Rot. Bonds7

About 2-(hydroxymethyl)-3-propoxybutane-1,4-diol

2-(hydroxymethyl)-3-propoxybutane-1,4-diol (PubChem CID 18957266) has the molecular formula C8H18O4 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-propoxybutane-1,4-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-propoxybutane-1,4-diol
PubChem CID18957266
Molecular FormulaC8H18O4
Molecular Weight178.23 g/mol
Exact Mass178.12
IUPAC Name2-(hydroxymethyl)-3-propoxybutane-1,4-diol
SMILESCCCOC(CO)C(CO)CO
InChIInChI=1S/C8H18O4/c1-2-3-12-8(6-11)7(4-9)5-10/h7-11H,2-6H2,1H3
InChIKeyBPJGYOCSWUULFS-UHFFFAOYSA-N
XLogP-0.63
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-propoxybutane-1,4-diol?
The IUPAC name of 2-(hydroxymethyl)-3-propoxybutane-1,4-diol (CID 18957266) is 2-(hydroxymethyl)-3-propoxybutane-1,4-diol.
What is the SMILES notation for 2-(hydroxymethyl)-3-propoxybutane-1,4-diol?
The canonical SMILES for 2-(hydroxymethyl)-3-propoxybutane-1,4-diol is CCCOC(CO)C(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-3-propoxybutane-1,4-diol?
The InChIKey is BPJGYOCSWUULFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4/c1-2-3-12-8(6-11)7(4-9)5-10/h7-11H,2-6H2,1H3.
What are the key properties of 2-(hydroxymethyl)-3-propoxybutane-1,4-diol?
2-(hydroxymethyl)-3-propoxybutane-1,4-diol has a molecular weight of 178.23 g/mol, XLogP of -0.63, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3-propoxybutane-1,4-diol is sourced from PubChem (CID 18957266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).