[2-acetyloxy-4-[(2-methylpropan-2-yl)oxy]phenyl] acetate

C14H18O5 — CID 140675740

IUPAC[2-acetyloxy-4-[(2-methylpropan-2-yl)oxy]phenyl] acetate
SMILESCC(=O)Oc1ccc(OC(C)(C)C)cc1OC(C)=O
InChIInChI=1S/C14H18O5/c1-9(15)17-12-7-6-11(19-14(3,4)5)8-13(12)18-10(2)16/h6-8H,1-5H3
InChIKeyNIBFRKUBKMFMJO-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.71
Rot. Bonds3

About [2-acetyloxy-4-[(2-methylpropan-2-yl)oxy]phenyl] acetate

[2-acetyloxy-4-[(2-methylpropan-2-yl)oxy]phenyl] acetate (PubChem CID 140675740) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is [2-acetyloxy-4-[(2-methylpropan-2-yl)oxy]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[(2-methylpropan-2-yl)oxy]phenyl] acetate
PubChem CID140675740
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name[2-acetyloxy-4-[(2-methylpropan-2-yl)oxy]phenyl] acetate
SMILESCC(=O)Oc1ccc(OC(C)(C)C)cc1OC(C)=O
InChIInChI=1S/C14H18O5/c1-9(15)17-12-7-6-11(19-14(3,4)5)8-13(12)18-10(2)16/h6-8H,1-5H3
InChIKeyNIBFRKUBKMFMJO-UHFFFAOYSA-N
XLogP2.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[(2-methylpropan-2-yl)oxy]phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[(2-methylpropan-2-yl)oxy]phenyl] acetate (CID 140675740) is [2-acetyloxy-4-[(2-methylpropan-2-yl)oxy]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[(2-methylpropan-2-yl)oxy]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[(2-methylpropan-2-yl)oxy]phenyl] acetate is CC(=O)Oc1ccc(OC(C)(C)C)cc1OC(C)=O.
What is the InChIKey of [2-acetyloxy-4-[(2-methylpropan-2-yl)oxy]phenyl] acetate?
The InChIKey is NIBFRKUBKMFMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-9(15)17-12-7-6-11(19-14(3,4)5)8-13(12)18-10(2)16/h6-8H,1-5H3.
What are the key properties of [2-acetyloxy-4-[(2-methylpropan-2-yl)oxy]phenyl] acetate?
[2-acetyloxy-4-[(2-methylpropan-2-yl)oxy]phenyl] acetate has a molecular weight of 266.29 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[(2-methylpropan-2-yl)oxy]phenyl] acetate is sourced from PubChem (CID 140675740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).