methyl 2-acetyloxy-3-phenylpropanoate

C12H14O4 — CID 10922090

IUPACmethyl 2-acetyloxy-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)OC(C)=O
InChIInChI=1S/C12H14O4/c1-9(13)16-11(12(14)15-2)8-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3
InChIKeyNXQMRHPIOJUVFS-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.33
Rot. Bonds4

About methyl 2-acetyloxy-3-phenylpropanoate

methyl 2-acetyloxy-3-phenylpropanoate (PubChem CID 10922090) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl 2-acetyloxy-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-3-phenylpropanoate
PubChem CID10922090
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namemethyl 2-acetyloxy-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)OC(C)=O
InChIInChI=1S/C12H14O4/c1-9(13)16-11(12(14)15-2)8-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3
InChIKeyNXQMRHPIOJUVFS-UHFFFAOYSA-N
XLogP1.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Phenylethyl propionate
CID 31225
Allyl phenylacetate
CID 15717
Methyl phenylacetate
CID 7559
Ethyl 3-phenylglycidate
CID 8469
Phenethyl butyrate
CID 7658
Phenethyl hexanoate
CID 61384
Phenylethyl 2-methylbutyrate
CID 520148
Ethyl phenylacetate
CID 7590
Isopropyl Phenylacetate
CID 62553
(+-)-3-Phenyllactic acid
CID 3848
3-Phenyllactic acid, (S)-
CID 444718
Isoamyl phenylacetate
CID 7600

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-3-phenylpropanoate?
The IUPAC name of methyl 2-acetyloxy-3-phenylpropanoate (CID 10922090) is methyl 2-acetyloxy-3-phenylpropanoate.
What is the SMILES notation for methyl 2-acetyloxy-3-phenylpropanoate?
The canonical SMILES for methyl 2-acetyloxy-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)OC(C)=O.
What is the InChIKey of methyl 2-acetyloxy-3-phenylpropanoate?
The InChIKey is NXQMRHPIOJUVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-9(13)16-11(12(14)15-2)8-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3.
What are the key properties of methyl 2-acetyloxy-3-phenylpropanoate?
methyl 2-acetyloxy-3-phenylpropanoate has a molecular weight of 222.24 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-3-phenylpropanoate is sourced from PubChem (CID 10922090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).