benzene-1,3-diol;ethyl acetate

C10H14O4 — CID 175540003

IUPACbenzene-1,3-diol;ethyl acetate
SMILESCCOC(C)=O.Oc1cccc(O)c1
InChIInChI=1S/C6H6O2.C4H8O2/c7-5-2-1-3-6(8)4-5;1-3-6-4(2)5/h1-4,7-8H;3H2,1-2H3
InChIKeyABUPLIQIGZADCX-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.67
Rot. Bonds1

About benzene-1,3-diol;ethyl acetate

benzene-1,3-diol;ethyl acetate (PubChem CID 175540003) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is benzene-1,3-diol;ethyl acetate.

Molecular Properties

Compound Namebenzene-1,3-diol;ethyl acetate
PubChem CID175540003
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namebenzene-1,3-diol;ethyl acetate
SMILESCCOC(C)=O.Oc1cccc(O)c1
InChIInChI=1S/C6H6O2.C4H8O2/c7-5-2-1-3-6(8)4-5;1-3-6-4(2)5/h1-4,7-8H;3H2,1-2H3
InChIKeyABUPLIQIGZADCX-UHFFFAOYSA-N
XLogP1.67
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diol;ethyl acetate?
The IUPAC name of benzene-1,3-diol;ethyl acetate (CID 175540003) is benzene-1,3-diol;ethyl acetate.
What is the SMILES notation for benzene-1,3-diol;ethyl acetate?
The canonical SMILES for benzene-1,3-diol;ethyl acetate is CCOC(C)=O.Oc1cccc(O)c1.
What is the InChIKey of benzene-1,3-diol;ethyl acetate?
The InChIKey is ABUPLIQIGZADCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2.C4H8O2/c7-5-2-1-3-6(8)4-5;1-3-6-4(2)5/h1-4,7-8H;3H2,1-2H3.
What are the key properties of benzene-1,3-diol;ethyl acetate?
benzene-1,3-diol;ethyl acetate has a molecular weight of 198.22 g/mol, XLogP of 1.67, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-diol;ethyl acetate is sourced from PubChem (CID 175540003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).