3-methyl-6-propoxybenzene-1,2-diol;oxet-2-one

C13H16O5 — CID 67291987

IUPAC3-methyl-6-propoxybenzene-1,2-diol;oxet-2-one
SMILESCCCOc1ccc(C)c(O)c1O.O=C1C=CO1
InChIInChI=1S/C10H14O3.C3H2O2/c1-3-6-13-8-5-4-7(2)9(11)10(8)12;4-3-1-2-5-3/h4-5,11-12H,3,6H2,1-2H3;1-2H
InChIKeyZUOATYQUFVHLTN-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.25
Rot. Bonds3

About 3-methyl-6-propoxybenzene-1,2-diol;oxet-2-one

3-methyl-6-propoxybenzene-1,2-diol;oxet-2-one (PubChem CID 67291987) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-methyl-6-propoxybenzene-1,2-diol;oxet-2-one.

Molecular Properties

Compound Name3-methyl-6-propoxybenzene-1,2-diol;oxet-2-one
PubChem CID67291987
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name3-methyl-6-propoxybenzene-1,2-diol;oxet-2-one
SMILESCCCOc1ccc(C)c(O)c1O.O=C1C=CO1
InChIInChI=1S/C10H14O3.C3H2O2/c1-3-6-13-8-5-4-7(2)9(11)10(8)12;4-3-1-2-5-3/h4-5,11-12H,3,6H2,1-2H3;1-2H
InChIKeyZUOATYQUFVHLTN-UHFFFAOYSA-N
XLogP2.25
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

6-ethoxy-2,3-dimethylphenol
CID 119015224
1-(2,3-dimethyl-4-propoxyphenyl)propan-1-ol
CID 82266399
2-[2-(2-hydroxy-3-methylphenoxy)ethoxy]-6-methylphenol
CID 174709972
4,5-dimethyl-2-propoxyphenol
CID 82053946
2-ethoxy-6-methylphenol
CID 14911944
3,6-bis(2-hydroxyethoxy)benzene-1,2-diol
CID 18513327
6-hydroxy-7-propoxychromen-2-one
CID 101030918
(2-hydroxy-3,4-dipropoxyphenyl) hydrogen carbonate
CID 69498730
4-propoxybenzene-1,3-diol
CID 66563298
4-methyl-6,7-dipropoxychromen-2-one
CID 4914961
1-(2,3,4-tripropoxyphenyl)ethanone
CID 93191480
2-ethyl-5-propoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 151188668

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-propoxybenzene-1,2-diol;oxet-2-one?
The IUPAC name of 3-methyl-6-propoxybenzene-1,2-diol;oxet-2-one (CID 67291987) is 3-methyl-6-propoxybenzene-1,2-diol;oxet-2-one.
What is the SMILES notation for 3-methyl-6-propoxybenzene-1,2-diol;oxet-2-one?
The canonical SMILES for 3-methyl-6-propoxybenzene-1,2-diol;oxet-2-one is CCCOc1ccc(C)c(O)c1O.O=C1C=CO1.
What is the InChIKey of 3-methyl-6-propoxybenzene-1,2-diol;oxet-2-one?
The InChIKey is ZUOATYQUFVHLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3.C3H2O2/c1-3-6-13-8-5-4-7(2)9(11)10(8)12;4-3-1-2-5-3/h4-5,11-12H,3,6H2,1-2H3;1-2H.
What are the key properties of 3-methyl-6-propoxybenzene-1,2-diol;oxet-2-one?
3-methyl-6-propoxybenzene-1,2-diol;oxet-2-one has a molecular weight of 252.27 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-propoxybenzene-1,2-diol;oxet-2-one is sourced from PubChem (CID 67291987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).