[4-[2-(2-hydroxypropanoyloxy)propan-2-yl]phenyl] 2-hydroxypropanoate

C15H20O6 — CID 58944209

IUPAC[4-[2-(2-hydroxypropanoyloxy)propan-2-yl]phenyl] 2-hydroxypropanoate
SMILESCC(O)C(=O)Oc1ccc(C(C)(C)OC(=O)C(C)O)cc1
InChIInChI=1S/C15H20O6/c1-9(16)13(18)20-12-7-5-11(6-8-12)15(3,4)21-14(19)10(2)17/h5-10,16-17H,1-4H3
InChIKeyMPXWELLDBKVXMD-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.13
Rot. Bonds5

About [4-[2-(2-hydroxypropanoyloxy)propan-2-yl]phenyl] 2-hydroxypropanoate

[4-[2-(2-hydroxypropanoyloxy)propan-2-yl]phenyl] 2-hydroxypropanoate (PubChem CID 58944209) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is [4-[2-(2-hydroxypropanoyloxy)propan-2-yl]phenyl] 2-hydroxypropanoate.

Molecular Properties

Compound Name[4-[2-(2-hydroxypropanoyloxy)propan-2-yl]phenyl] 2-hydroxypropanoate
PubChem CID58944209
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name[4-[2-(2-hydroxypropanoyloxy)propan-2-yl]phenyl] 2-hydroxypropanoate
SMILESCC(O)C(=O)Oc1ccc(C(C)(C)OC(=O)C(C)O)cc1
InChIInChI=1S/C15H20O6/c1-9(16)13(18)20-12-7-5-11(6-8-12)15(3,4)21-14(19)10(2)17/h5-10,16-17H,1-4H3
InChIKeyMPXWELLDBKVXMD-UHFFFAOYSA-N
XLogP1.13
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenyl)propan-2-yl 2-methylpropanoate
CID 170276277
[4-[1,1-bis[4-(2-bromopropanoyloxy)phenyl]ethyl]phenyl] 2-bromopropanoate
CID 87221824
[4-(2-phenylethylamino)phenyl] (2S)-2-hydroxypropanoate
CID 175114702
[3,4-bis(2-hydroxypropanoyloxy)phenyl] 2-hydroxypropanoate;ethane
CID 143197438
(4-tert-butylphenoxy)methanethioic S-acid
CID 87914194
(4-carbamoylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102072735
bis(4-tert-butylphenyl) propanedioate
CID 56991121
(4-pyridin-2-ylphenyl) 2-hydroxypropanoate
CID 117051698
[4-[1-(4-hydroxyphenyl)-1-phenylethyl]phenyl] 2-methylpropanoate
CID 89217434
3,3-bis[4-(2-iodopropanoyloxy)phenyl]butanoic acid
CID 154609372
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
(3,5-difluorophenyl) 2-hydroxypropanoate
CID 117051136

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-hydroxypropanoyloxy)propan-2-yl]phenyl] 2-hydroxypropanoate?
The IUPAC name of [4-[2-(2-hydroxypropanoyloxy)propan-2-yl]phenyl] 2-hydroxypropanoate (CID 58944209) is [4-[2-(2-hydroxypropanoyloxy)propan-2-yl]phenyl] 2-hydroxypropanoate.
What is the SMILES notation for [4-[2-(2-hydroxypropanoyloxy)propan-2-yl]phenyl] 2-hydroxypropanoate?
The canonical SMILES for [4-[2-(2-hydroxypropanoyloxy)propan-2-yl]phenyl] 2-hydroxypropanoate is CC(O)C(=O)Oc1ccc(C(C)(C)OC(=O)C(C)O)cc1.
What is the InChIKey of [4-[2-(2-hydroxypropanoyloxy)propan-2-yl]phenyl] 2-hydroxypropanoate?
The InChIKey is MPXWELLDBKVXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-9(16)13(18)20-12-7-5-11(6-8-12)15(3,4)21-14(19)10(2)17/h5-10,16-17H,1-4H3.
What are the key properties of [4-[2-(2-hydroxypropanoyloxy)propan-2-yl]phenyl] 2-hydroxypropanoate?
[4-[2-(2-hydroxypropanoyloxy)propan-2-yl]phenyl] 2-hydroxypropanoate has a molecular weight of 296.32 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-hydroxypropanoyloxy)propan-2-yl]phenyl] 2-hydroxypropanoate is sourced from PubChem (CID 58944209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).