[4-[(1R)-1-acetyloxypropyl]phenyl] acetate

C13H16O4 — CID 42612647

IUPAC[4-[(1R)-1-acetyloxypropyl]phenyl] acetate
SMILESCC[C@@H](OC(C)=O)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C13H16O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h5-8,13H,4H2,1-3H3/t13-/m1/s1
InChIKeyUAWHZODFGAHJCC-CYBMUJFWSA-N
MW236.27 g/mol
LogP2.63
Rot. Bonds4

About [4-[(1R)-1-acetyloxypropyl]phenyl] acetate

[4-[(1R)-1-acetyloxypropyl]phenyl] acetate (PubChem CID 42612647) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is [4-[(1R)-1-acetyloxypropyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(1R)-1-acetyloxypropyl]phenyl] acetate
PubChem CID42612647
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name[4-[(1R)-1-acetyloxypropyl]phenyl] acetate
SMILESCC[C@@H](OC(C)=O)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C13H16O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h5-8,13H,4H2,1-3H3/t13-/m1/s1
InChIKeyUAWHZODFGAHJCC-CYBMUJFWSA-N
XLogP2.63
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 ≤ 52.63
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-[1-acetyloxy-2-(methylamino)ethyl]phenyl] acetate;hydrochloride
CID 67440195
[4-(1-acetyloxy-2-phenylsulfanylethyl)phenyl] acetate
CID 102498082
[(1R)-1-naphthalen-2-ylpropyl] acetate
CID 58079221
[4-(1-acetyloxy-2-oxopropyl)phenyl] acetate
CID 70499233
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
diethyl 2-(4-acetyloxyphenyl)propanedioate
CID 134937799
[4-[amino(cyano)methyl]phenyl] acetate
CID 45091437
[(1R)-2-iodo-1-(4-methoxyphenyl)ethyl] acetate
CID 129391786
[4-[(1S)-1-acetyloxy-2,2,2-trifluoroethyl]phenyl] acetate
CID 101205485
[4-[(1S)-1-aminopentyl]phenyl] acetate;hydrochloride
CID 171229400
[4-(1-fluoroethyl)phenyl] acetate
CID 90646044
[4-[cyano(hydroxy)methyl]phenyl] acetate
CID 57475214

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-acetyloxypropyl]phenyl] acetate?
The IUPAC name of [4-[(1R)-1-acetyloxypropyl]phenyl] acetate (CID 42612647) is [4-[(1R)-1-acetyloxypropyl]phenyl] acetate.
What is the SMILES notation for [4-[(1R)-1-acetyloxypropyl]phenyl] acetate?
The canonical SMILES for [4-[(1R)-1-acetyloxypropyl]phenyl] acetate is CC[C@@H](OC(C)=O)c1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-[(1R)-1-acetyloxypropyl]phenyl] acetate?
The InChIKey is UAWHZODFGAHJCC-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H16O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h5-8,13H,4H2,1-3H3/t13-/m1/s1.
What are the key properties of [4-[(1R)-1-acetyloxypropyl]phenyl] acetate?
[4-[(1R)-1-acetyloxypropyl]phenyl] acetate has a molecular weight of 236.27 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-acetyloxypropyl]phenyl] acetate is sourced from PubChem (CID 42612647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).