propan-2-yl 3-(2,4-dihydroxyphenyl)propanoate

C12H16O4 — CID 16755666

IUPACpropan-2-yl 3-(2,4-dihydroxyphenyl)propanoate
SMILESCC(C)OC(=O)CCc1ccc(O)cc1O
InChIInChI=1S/C12H16O4/c1-8(2)16-12(15)6-4-9-3-5-10(13)7-11(9)14/h3,5,7-8,13-14H,4,6H2,1-2H3
InChIKeyULEKMXRXAWNLHZ-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.98
Rot. Bonds4

About propan-2-yl 3-(2,4-dihydroxyphenyl)propanoate

propan-2-yl 3-(2,4-dihydroxyphenyl)propanoate (PubChem CID 16755666) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is propan-2-yl 3-(2,4-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(2,4-dihydroxyphenyl)propanoate
PubChem CID16755666
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namepropan-2-yl 3-(2,4-dihydroxyphenyl)propanoate
SMILESCC(C)OC(=O)CCc1ccc(O)cc1O
InChIInChI=1S/C12H16O4/c1-8(2)16-12(15)6-4-9-3-5-10(13)7-11(9)14/h3,5,7-8,13-14H,4,6H2,1-2H3
InChIKeyULEKMXRXAWNLHZ-UHFFFAOYSA-N
XLogP1.98
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(2,4-dihydroxyphenyl)propanoate?
The IUPAC name of propan-2-yl 3-(2,4-dihydroxyphenyl)propanoate (CID 16755666) is propan-2-yl 3-(2,4-dihydroxyphenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-(2,4-dihydroxyphenyl)propanoate?
The canonical SMILES for propan-2-yl 3-(2,4-dihydroxyphenyl)propanoate is CC(C)OC(=O)CCc1ccc(O)cc1O.
What is the InChIKey of propan-2-yl 3-(2,4-dihydroxyphenyl)propanoate?
The InChIKey is ULEKMXRXAWNLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-8(2)16-12(15)6-4-9-3-5-10(13)7-11(9)14/h3,5,7-8,13-14H,4,6H2,1-2H3.
What are the key properties of propan-2-yl 3-(2,4-dihydroxyphenyl)propanoate?
propan-2-yl 3-(2,4-dihydroxyphenyl)propanoate has a molecular weight of 224.26 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(2,4-dihydroxyphenyl)propanoate is sourced from PubChem (CID 16755666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).