2-ethylpropane-1,3-diol;propane-1,3-diol

C8H20O4 — CID 137407885

IUPAC2-ethylpropane-1,3-diol;propane-1,3-diol
SMILESCCC(CO)CO.OCCCO
InChIInChI=1S/C5H12O2.C3H8O2/c1-2-5(3-6)4-7;4-2-1-3-5/h5-7H,2-4H2,1H3;4-5H,1-3H2
InChIKeyFVPIVJLJSNUIOO-UHFFFAOYSA-N
MW180.24 g/mol
LogP-0.64
Rot. Bonds5

About 2-ethylpropane-1,3-diol;propane-1,3-diol

2-ethylpropane-1,3-diol;propane-1,3-diol (PubChem CID 137407885) has the molecular formula C8H20O4 and a molecular weight of 180.24 g/mol. Its IUPAC name is 2-ethylpropane-1,3-diol;propane-1,3-diol.

Molecular Properties

Compound Name2-ethylpropane-1,3-diol;propane-1,3-diol
PubChem CID137407885
Molecular FormulaC8H20O4
Molecular Weight180.24 g/mol
Exact Mass180.14
IUPAC Name2-ethylpropane-1,3-diol;propane-1,3-diol
SMILESCCC(CO)CO.OCCCO
InChIInChI=1S/C5H12O2.C3H8O2/c1-2-5(3-6)4-7;4-2-1-3-5/h5-7H,2-4H2,1H3;4-5H,1-3H2
InChIKeyFVPIVJLJSNUIOO-UHFFFAOYSA-N
XLogP-0.64
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.24
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethylpropane-1,3-diol;propane-1,3-diol?
The IUPAC name of 2-ethylpropane-1,3-diol;propane-1,3-diol (CID 137407885) is 2-ethylpropane-1,3-diol;propane-1,3-diol.
What is the SMILES notation for 2-ethylpropane-1,3-diol;propane-1,3-diol?
The canonical SMILES for 2-ethylpropane-1,3-diol;propane-1,3-diol is CCC(CO)CO.OCCCO.
What is the InChIKey of 2-ethylpropane-1,3-diol;propane-1,3-diol?
The InChIKey is FVPIVJLJSNUIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2.C3H8O2/c1-2-5(3-6)4-7;4-2-1-3-5/h5-7H,2-4H2,1H3;4-5H,1-3H2.
What are the key properties of 2-ethylpropane-1,3-diol;propane-1,3-diol?
2-ethylpropane-1,3-diol;propane-1,3-diol has a molecular weight of 180.24 g/mol, XLogP of -0.64, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylpropane-1,3-diol;propane-1,3-diol is sourced from PubChem (CID 137407885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).