[(2R)-2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl] acetate

C16H24O3 — CID 11832292

IUPAC[(2R)-2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl] acetate
SMILESCC(=O)OC[C@@H](CO)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H24O3/c1-12(18)19-11-14(10-17)9-13-5-7-15(8-6-13)16(2,3)4/h5-8,14,17H,9-11H2,1-4H3/t14-/m1/s1
InChIKeyYTXFWMCLEGQEBB-CQSZACIVSA-N
MW264.37 g/mol
LogP2.70
Rot. Bonds5

About [(2R)-2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl] acetate

[(2R)-2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl] acetate (PubChem CID 11832292) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is [(2R)-2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl] acetate.

Molecular Properties

Compound Name[(2R)-2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl] acetate
PubChem CID11832292
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Name[(2R)-2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl] acetate
SMILESCC(=O)OC[C@@H](CO)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H24O3/c1-12(18)19-11-14(10-17)9-13-5-7-15(8-6-13)16(2,3)4/h5-8,14,17H,9-11H2,1-4H3/t14-/m1/s1
InChIKeyYTXFWMCLEGQEBB-CQSZACIVSA-N
XLogP2.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl] acetate?
The IUPAC name of [(2R)-2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl] acetate (CID 11832292) is [(2R)-2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl] acetate.
What is the SMILES notation for [(2R)-2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl] acetate?
The canonical SMILES for [(2R)-2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl] acetate is CC(=O)OC[C@@H](CO)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(2R)-2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl] acetate?
The InChIKey is YTXFWMCLEGQEBB-CQSZACIVSA-N. The full InChI is InChI=1S/C16H24O3/c1-12(18)19-11-14(10-17)9-13-5-7-15(8-6-13)16(2,3)4/h5-8,14,17H,9-11H2,1-4H3/t14-/m1/s1.
What are the key properties of [(2R)-2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl] acetate?
[(2R)-2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl] acetate has a molecular weight of 264.37 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl] acetate is sourced from PubChem (CID 11832292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).