methyl 3-acetyloxy-5-propan-2-yloxybenzoate

C13H16O5 — CID 174646225

IUPACmethyl 3-acetyloxy-5-propan-2-yloxybenzoate
SMILESCOC(=O)c1cc(OC(C)=O)cc(OC(C)C)c1
InChIInChI=1S/C13H16O5/c1-8(2)17-11-5-10(13(15)16-4)6-12(7-11)18-9(3)14/h5-8H,1-4H3
InChIKeyOBSQTSNSEMDYEC-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.19
Rot. Bonds4

About methyl 3-acetyloxy-5-propan-2-yloxybenzoate

methyl 3-acetyloxy-5-propan-2-yloxybenzoate (PubChem CID 174646225) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 3-acetyloxy-5-propan-2-yloxybenzoate.

Molecular Properties

Compound Namemethyl 3-acetyloxy-5-propan-2-yloxybenzoate
PubChem CID174646225
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namemethyl 3-acetyloxy-5-propan-2-yloxybenzoate
SMILESCOC(=O)c1cc(OC(C)=O)cc(OC(C)C)c1
InChIInChI=1S/C13H16O5/c1-8(2)17-11-5-10(13(15)16-4)6-12(7-11)18-9(3)14/h5-8H,1-4H3
InChIKeyOBSQTSNSEMDYEC-UHFFFAOYSA-N
XLogP2.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,5-diacetyloxybenzoate
CID 7474700
methyl 3-acetyloxybenzoate
CID 577969
methyl 3-(4-dimethylphosphorylbenzoyl)-5-propan-2-yloxybenzoate
CID 58528954
methyl 3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoate
CID 59649315
methyl 3-propan-2-yloxy-5-pyridin-3-yloxybenzoate
CID 174658028
methyl 3-propan-2-yloxy-5-pyrazin-2-yloxybenzoate
CID 174658036
methyl 3-(4-nitrophenoxy)-5-propan-2-yloxybenzoate
CID 58528840
methyl 3-[(2-amino-1,3-thiazol-5-yl)oxy]-5-propan-2-yloxybenzoate
CID 88861682
methyl 3,5-bis[tri(propan-2-yl)silyloxy]benzoate
CID 13134332
[3,5-di(propan-2-yloxy)phenyl]-phenylmethanone
CID 67418850
methyl 3-benzoyloxy-5-butan-2-yloxybenzoate
CID 91026073
3-bromo-5-hydroxybenzoic acid;methyl 3-bromo-5-propan-2-yloxybenzoate
CID 158388681

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyloxy-5-propan-2-yloxybenzoate?
The IUPAC name of methyl 3-acetyloxy-5-propan-2-yloxybenzoate (CID 174646225) is methyl 3-acetyloxy-5-propan-2-yloxybenzoate.
What is the SMILES notation for methyl 3-acetyloxy-5-propan-2-yloxybenzoate?
The canonical SMILES for methyl 3-acetyloxy-5-propan-2-yloxybenzoate is COC(=O)c1cc(OC(C)=O)cc(OC(C)C)c1.
What is the InChIKey of methyl 3-acetyloxy-5-propan-2-yloxybenzoate?
The InChIKey is OBSQTSNSEMDYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-8(2)17-11-5-10(13(15)16-4)6-12(7-11)18-9(3)14/h5-8H,1-4H3.
What are the key properties of methyl 3-acetyloxy-5-propan-2-yloxybenzoate?
methyl 3-acetyloxy-5-propan-2-yloxybenzoate has a molecular weight of 252.27 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxy-5-propan-2-yloxybenzoate is sourced from PubChem (CID 174646225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).