2-hydroxypropan-2-yl (E)-3-(4-methylphenyl)prop-2-enoate

C13H16O3 — CID 141366675

IUPAC2-hydroxypropan-2-yl (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OC(C)(C)O)cc1
InChIInChI=1S/C13H16O3/c1-10-4-6-11(7-5-10)8-9-12(14)16-13(2,3)15/h4-9,15H,1-3H3/b9-8+
InChIKeyHOTZMXLQRSJWLH-CMDGGOBGSA-N
MW220.27 g/mol
LogP2.28
Rot. Bonds3

About 2-hydroxypropan-2-yl (E)-3-(4-methylphenyl)prop-2-enoate

2-hydroxypropan-2-yl (E)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 141366675) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-hydroxypropan-2-yl (E)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-hydroxypropan-2-yl (E)-3-(4-methylphenyl)prop-2-enoate
PubChem CID141366675
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name2-hydroxypropan-2-yl (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OC(C)(C)O)cc1
InChIInChI=1S/C13H16O3/c1-10-4-6-11(7-5-10)8-9-12(14)16-13(2,3)15/h4-9,15H,1-3H3/b9-8+
InChIKeyHOTZMXLQRSJWLH-CMDGGOBGSA-N
XLogP2.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropan-2-yl (E)-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of 2-hydroxypropan-2-yl (E)-3-(4-methylphenyl)prop-2-enoate (CID 141366675) is 2-hydroxypropan-2-yl (E)-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for 2-hydroxypropan-2-yl (E)-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for 2-hydroxypropan-2-yl (E)-3-(4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C/C(=O)OC(C)(C)O)cc1.
What is the InChIKey of 2-hydroxypropan-2-yl (E)-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is HOTZMXLQRSJWLH-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H16O3/c1-10-4-6-11(7-5-10)8-9-12(14)16-13(2,3)15/h4-9,15H,1-3H3/b9-8+.
What are the key properties of 2-hydroxypropan-2-yl (E)-3-(4-methylphenyl)prop-2-enoate?
2-hydroxypropan-2-yl (E)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 220.27 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropan-2-yl (E)-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 141366675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).