propane-1,1-diol;propane-1,3-diol

C6H16O4 — CID 23174644

IUPACpropane-1,1-diol;propane-1,3-diol
SMILESCCC(O)O.OCCCO
InChIInChI=1S/2C3H8O2/c1-2-3(4)5;4-2-1-3-5/h3-5H,2H2,1H3;4-5H,1-3H2
InChIKeyYHLBDCUXFZRLFT-UHFFFAOYSA-N
MW152.19 g/mol
LogP-0.93
Rot. Bonds3

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

propane-1,1-diol;propane-1,3-diol (PubChem CID 23174644) has the molecular formula C6H16O4 and a molecular weight of 152.19 g/mol. Its IUPAC name is propane-1,1-diol;propane-1,3-diol.

Molecular Properties

Compound Namepropane-1,1-diol;propane-1,3-diol
PubChem CID23174644
Molecular FormulaC6H16O4
Molecular Weight152.19 g/mol
Exact Mass152.10
IUPAC Namepropane-1,1-diol;propane-1,3-diol
SMILESCCC(O)O.OCCCO
InChIInChI=1S/2C3H8O2/c1-2-3(4)5;4-2-1-3-5/h3-5H,2H2,1H3;4-5H,1-3H2
InChIKeyYHLBDCUXFZRLFT-UHFFFAOYSA-N
XLogP-0.93
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propane-1,1-diol;propane-1,3-diol?
The IUPAC name of propane-1,1-diol;propane-1,3-diol (CID 23174644) is propane-1,1-diol;propane-1,3-diol.
What is the SMILES notation for propane-1,1-diol;propane-1,3-diol?
The canonical SMILES for propane-1,1-diol;propane-1,3-diol is CCC(O)O.OCCCO.
What is the InChIKey of propane-1,1-diol;propane-1,3-diol?
The InChIKey is YHLBDCUXFZRLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H8O2/c1-2-3(4)5;4-2-1-3-5/h3-5H,2H2,1H3;4-5H,1-3H2.
What are the key properties of propane-1,1-diol;propane-1,3-diol?
propane-1,1-diol;propane-1,3-diol has a molecular weight of 152.19 g/mol, XLogP of -0.93, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,1-diol;propane-1,3-diol is sourced from PubChem (CID 23174644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).