tert-butyl 5-acetyloxy-2-(hydroxymethyl)benzoate

C14H18O5 — CID 67575120

IUPACtert-butyl 5-acetyloxy-2-(hydroxymethyl)benzoate
SMILESCC(=O)Oc1ccc(CO)c(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H18O5/c1-9(16)18-11-6-5-10(8-15)12(7-11)13(17)19-14(2,3)4/h5-7,15H,8H2,1-4H3
InChIKeyQBNFCQVYMAFSNL-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.06
Rot. Bonds3

About tert-butyl 5-acetyloxy-2-(hydroxymethyl)benzoate

tert-butyl 5-acetyloxy-2-(hydroxymethyl)benzoate (PubChem CID 67575120) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is tert-butyl 5-acetyloxy-2-(hydroxymethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 5-acetyloxy-2-(hydroxymethyl)benzoate
PubChem CID67575120
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Nametert-butyl 5-acetyloxy-2-(hydroxymethyl)benzoate
SMILESCC(=O)Oc1ccc(CO)c(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H18O5/c1-9(16)18-11-6-5-10(8-15)12(7-11)13(17)19-14(2,3)4/h5-7,15H,8H2,1-4H3
InChIKeyQBNFCQVYMAFSNL-UHFFFAOYSA-N
XLogP2.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(hydroxymethyl)-3-methoxyphenyl] acetate
CID 57125799
tert-butyl 6-(hydroxymethyl)isoquinoline-7-carboxylate
CID 171588221
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CID 100990281
2-methylbutan-2-yl 4-acetyloxy-2-hydroxybenzoate
CID 175187817
(3-acetyl-4-acetyloxyphenyl) acetate
CID 12746015
tert-butyl 5-amino-2-(2-oxoethyl)benzoate
CID 171619426
tert-butyl 2-(4-acetyloxyphenyl)sulfanylacetate
CID 10356421
tert-butyl 5-amino-2-butylbenzoate
CID 174706198
tert-butyl 4-(hydroxymethyl)-3-nitrobenzoate
CID 22672699
tert-butyl 2-carbamimidoyl-4-(2-methylprop-2-enoyloxy)benzoate
CID 118047572
tert-butyl 2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoate
CID 137357211
tert-butyl 2-(2-hydroxyethyl)benzoate
CID 139709867

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-acetyloxy-2-(hydroxymethyl)benzoate?
The IUPAC name of tert-butyl 5-acetyloxy-2-(hydroxymethyl)benzoate (CID 67575120) is tert-butyl 5-acetyloxy-2-(hydroxymethyl)benzoate.
What is the SMILES notation for tert-butyl 5-acetyloxy-2-(hydroxymethyl)benzoate?
The canonical SMILES for tert-butyl 5-acetyloxy-2-(hydroxymethyl)benzoate is CC(=O)Oc1ccc(CO)c(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 5-acetyloxy-2-(hydroxymethyl)benzoate?
The InChIKey is QBNFCQVYMAFSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-9(16)18-11-6-5-10(8-15)12(7-11)13(17)19-14(2,3)4/h5-7,15H,8H2,1-4H3.
What are the key properties of tert-butyl 5-acetyloxy-2-(hydroxymethyl)benzoate?
tert-butyl 5-acetyloxy-2-(hydroxymethyl)benzoate has a molecular weight of 266.29 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-acetyloxy-2-(hydroxymethyl)benzoate is sourced from PubChem (CID 67575120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).