[phenyl(propanoyloxy)methyl] 2-methylpropanoate

C14H18O4 — CID 58579244

IUPAC[phenyl(propanoyloxy)methyl] 2-methylpropanoate
SMILESCCC(=O)OC(OC(=O)C(C)C)c1ccccc1
InChIInChI=1S/C14H18O4/c1-4-12(15)17-14(18-13(16)10(2)3)11-8-6-5-7-9-11/h5-10,14H,4H2,1-3H3
InChIKeyVABMAUGFFLSHIE-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.84
Rot. Bonds5

About [phenyl(propanoyloxy)methyl] 2-methylpropanoate

[phenyl(propanoyloxy)methyl] 2-methylpropanoate (PubChem CID 58579244) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is [phenyl(propanoyloxy)methyl] 2-methylpropanoate.

Molecular Properties

Compound Name[phenyl(propanoyloxy)methyl] 2-methylpropanoate
PubChem CID58579244
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name[phenyl(propanoyloxy)methyl] 2-methylpropanoate
SMILESCCC(=O)OC(OC(=O)C(C)C)c1ccccc1
InChIInChI=1S/C14H18O4/c1-4-12(15)17-14(18-13(16)10(2)3)11-8-6-5-7-9-11/h5-10,14H,4H2,1-3H3
InChIKeyVABMAUGFFLSHIE-UHFFFAOYSA-N
XLogP2.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethanol;1-phenylethyl propanoate
CID 175279617
(2-oxo-1-phenylbutyl) propanoate
CID 102378018
1-phenylethyl butanoate;1-phenylethyl propanoate
CID 174922545
[[(E)-hex-4-enoyl]oxy-phenylmethyl] 2-methylpentanoate
CID 130218386
(1-phenyl-1-propoxypropan-2-yl) propanoate
CID 155148718
[(2R)-2-hydroxy-2-phenylethyl] propanoate
CID 10442612
methane;1-propanoyloxyethyl 2-methylpropanoate
CID 161244899
2-phenylpropyl 2-methylpropanoate
CID 576240
1-diphenylphosphanylethyl propanoate
CID 150036156
[cyclohexyl(phenyl)methyl] 2-methylpropanoate;propane
CID 158475695
[(1S)-1-phenylethyl] 2-aminoacetate
CID 92978574
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279

Frequently Asked Questions

What is the IUPAC name of [phenyl(propanoyloxy)methyl] 2-methylpropanoate?
The IUPAC name of [phenyl(propanoyloxy)methyl] 2-methylpropanoate (CID 58579244) is [phenyl(propanoyloxy)methyl] 2-methylpropanoate.
What is the SMILES notation for [phenyl(propanoyloxy)methyl] 2-methylpropanoate?
The canonical SMILES for [phenyl(propanoyloxy)methyl] 2-methylpropanoate is CCC(=O)OC(OC(=O)C(C)C)c1ccccc1.
What is the InChIKey of [phenyl(propanoyloxy)methyl] 2-methylpropanoate?
The InChIKey is VABMAUGFFLSHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-4-12(15)17-14(18-13(16)10(2)3)11-8-6-5-7-9-11/h5-10,14H,4H2,1-3H3.
What are the key properties of [phenyl(propanoyloxy)methyl] 2-methylpropanoate?
[phenyl(propanoyloxy)methyl] 2-methylpropanoate has a molecular weight of 250.29 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl(propanoyloxy)methyl] 2-methylpropanoate is sourced from PubChem (CID 58579244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).