(3-acetyloxy-4-propylphenyl) acetate

C13H16O4 — CID 14592780

IUPAC(3-acetyloxy-4-propylphenyl) acetate
SMILESCCCc1ccc(OC(C)=O)cc1OC(C)=O
InChIInChI=1S/C13H16O4/c1-4-5-11-6-7-12(16-9(2)14)8-13(11)17-10(3)15/h6-8H,4-5H2,1-3H3
InChIKeyDRBCVTKYOXKBOM-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.49
Rot. Bonds4

About (3-acetyloxy-4-propylphenyl) acetate

(3-acetyloxy-4-propylphenyl) acetate (PubChem CID 14592780) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (3-acetyloxy-4-propylphenyl) acetate.

Molecular Properties

Compound Name(3-acetyloxy-4-propylphenyl) acetate
PubChem CID14592780
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(3-acetyloxy-4-propylphenyl) acetate
SMILESCCCc1ccc(OC(C)=O)cc1OC(C)=O
InChIInChI=1S/C13H16O4/c1-4-5-11-6-7-12(16-9(2)14)8-13(11)17-10(3)15/h6-8H,4-5H2,1-3H3
InChIKeyDRBCVTKYOXKBOM-UHFFFAOYSA-N
XLogP2.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-acetyloxy-2-propylphenyl)-3-propylphenyl] acetate
CID 102006253
(4-hydroxy-3-propylphenyl) acetate
CID 151790700
(4-acetyloxy-3-heptylphenyl) acetate
CID 15642754
[3-acetyloxy-4-(2,4-diacetyloxybenzoyl)phenyl] acetate
CID 86176236
(3-acetyloxy-4-hydroxyphenyl) acetate
CID 54508975
[2-(hydrazinylmethyl)-5-methoxyphenyl] acetate
CID 67761426
(3-propylphenyl) acetate
CID 44589271
[4-(hydroxymethyl)-3-methoxyphenyl] acetate
CID 57125799
(3,4-dimethoxyphenyl) acetate
CID 593001
(3-acetyl-4-acetyloxyphenyl) acetate
CID 12746015
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
methyl 2-acetyloxy-4-butoxybenzoate
CID 46841949

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-4-propylphenyl) acetate?
The IUPAC name of (3-acetyloxy-4-propylphenyl) acetate (CID 14592780) is (3-acetyloxy-4-propylphenyl) acetate.
What is the SMILES notation for (3-acetyloxy-4-propylphenyl) acetate?
The canonical SMILES for (3-acetyloxy-4-propylphenyl) acetate is CCCc1ccc(OC(C)=O)cc1OC(C)=O.
What is the InChIKey of (3-acetyloxy-4-propylphenyl) acetate?
The InChIKey is DRBCVTKYOXKBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-4-5-11-6-7-12(16-9(2)14)8-13(11)17-10(3)15/h6-8H,4-5H2,1-3H3.
What are the key properties of (3-acetyloxy-4-propylphenyl) acetate?
(3-acetyloxy-4-propylphenyl) acetate has a molecular weight of 236.27 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-4-propylphenyl) acetate is sourced from PubChem (CID 14592780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).