ethyl acetate;propane-1,2,3-triol

C7H16O5 — CID 23448368

IUPACethyl acetate;propane-1,2,3-triol
SMILESCCOC(C)=O.OCC(O)CO
InChIInChI=1S/C4H8O2.C3H8O3/c1-3-6-4(2)5;4-1-3(6)2-5/h3H2,1-2H3;3-6H,1-2H2
InChIKeySXZDVQTZCUPESP-UHFFFAOYSA-N
MW180.20 g/mol
LogP-1.10
Rot. Bonds3

About ethyl acetate;propane-1,2,3-triol

ethyl acetate;propane-1,2,3-triol (PubChem CID 23448368) has the molecular formula C7H16O5 and a molecular weight of 180.20 g/mol. Its IUPAC name is ethyl acetate;propane-1,2,3-triol.

Molecular Properties

Compound Nameethyl acetate;propane-1,2,3-triol
PubChem CID23448368
Molecular FormulaC7H16O5
Molecular Weight180.20 g/mol
Exact Mass180.10
IUPAC Nameethyl acetate;propane-1,2,3-triol
SMILESCCOC(C)=O.OCC(O)CO
InChIInChI=1S/C4H8O2.C3H8O3/c1-3-6-4(2)5;4-1-3(6)2-5/h3H2,1-2H3;3-6H,1-2H2
InChIKeySXZDVQTZCUPESP-UHFFFAOYSA-N
XLogP-1.10
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl acetate;propane-1,2,3-triol?
The IUPAC name of ethyl acetate;propane-1,2,3-triol (CID 23448368) is ethyl acetate;propane-1,2,3-triol.
What is the SMILES notation for ethyl acetate;propane-1,2,3-triol?
The canonical SMILES for ethyl acetate;propane-1,2,3-triol is CCOC(C)=O.OCC(O)CO.
What is the InChIKey of ethyl acetate;propane-1,2,3-triol?
The InChIKey is SXZDVQTZCUPESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.C3H8O3/c1-3-6-4(2)5;4-1-3(6)2-5/h3H2,1-2H3;3-6H,1-2H2.
What are the key properties of ethyl acetate;propane-1,2,3-triol?
ethyl acetate;propane-1,2,3-triol has a molecular weight of 180.20 g/mol, XLogP of -1.10, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;propane-1,2,3-triol is sourced from PubChem (CID 23448368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).