acetic acid;ethyl formate;propane-1,2,3-triol

C8H18O7 — CID 146572149

IUPACacetic acid;ethyl formate;propane-1,2,3-triol
SMILESCC(=O)O.CCOC=O.OCC(O)CO
InChIInChI=1S/C3H8O3.C3H6O2.C2H4O2/c4-1-3(6)2-5;1-2-5-3-4;1-2(3)4/h3-6H,1-2H2;3H,2H2,1H3;1H3,(H,3,4)
InChIKeyMCFAGADFPHMQOW-UHFFFAOYSA-N
MW226.22 g/mol
LogP-1.40
Rot. Bonds4

About acetic acid;ethyl formate;propane-1,2,3-triol

acetic acid;ethyl formate;propane-1,2,3-triol (PubChem CID 146572149) has the molecular formula C8H18O7 and a molecular weight of 226.22 g/mol. Its IUPAC name is acetic acid;ethyl formate;propane-1,2,3-triol.

Molecular Properties

Compound Nameacetic acid;ethyl formate;propane-1,2,3-triol
PubChem CID146572149
Molecular FormulaC8H18O7
Molecular Weight226.22 g/mol
Exact Mass226.11
IUPAC Nameacetic acid;ethyl formate;propane-1,2,3-triol
SMILESCC(=O)O.CCOC=O.OCC(O)CO
InChIInChI=1S/C3H8O3.C3H6O2.C2H4O2/c4-1-3(6)2-5;1-2-5-3-4;1-2(3)4/h3-6H,1-2H2;3H,2H2,1H3;1H3,(H,3,4)
InChIKeyMCFAGADFPHMQOW-UHFFFAOYSA-N
XLogP-1.40
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 5-1.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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CID 158983887
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ethyl formate;methanol
CID 87496134
ethyl acetate;propane-1,2,3-triol
CID 23448368
acetic acid;butane-1,2-diol
CID 71357816
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CID 174494414
lithium;ethyl formate;hydroxide
CID 174914217
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CID 160542661
bis(2-oxopropanoic acid);bis(propane-1,2,3-triol)
CID 175927088
calcium;ethyl formate;dichloride
CID 174827324
acetic acid;3-(2,3-dihydroxypropoxy)propane-1,2-diol
CID 161329261
ethyl acetate;ethyl formate;methyl acetate;methyl formate
CID 158830981

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethyl formate;propane-1,2,3-triol?
The IUPAC name of acetic acid;ethyl formate;propane-1,2,3-triol (CID 146572149) is acetic acid;ethyl formate;propane-1,2,3-triol.
What is the SMILES notation for acetic acid;ethyl formate;propane-1,2,3-triol?
The canonical SMILES for acetic acid;ethyl formate;propane-1,2,3-triol is CC(=O)O.CCOC=O.OCC(O)CO.
What is the InChIKey of acetic acid;ethyl formate;propane-1,2,3-triol?
The InChIKey is MCFAGADFPHMQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O3.C3H6O2.C2H4O2/c4-1-3(6)2-5;1-2-5-3-4;1-2(3)4/h3-6H,1-2H2;3H,2H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;ethyl formate;propane-1,2,3-triol?
acetic acid;ethyl formate;propane-1,2,3-triol has a molecular weight of 226.22 g/mol, XLogP of -1.40, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethyl formate;propane-1,2,3-triol is sourced from PubChem (CID 146572149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).