(1-ethoxy-1-hydroxy-3-methylbutan-2-yl) 2-methyl-2-phenylpropanoate

C17H26O4 — CID 126626056

IUPAC(1-ethoxy-1-hydroxy-3-methylbutan-2-yl) 2-methyl-2-phenylpropanoate
SMILESCCOC(O)C(OC(=O)C(C)(C)c1ccccc1)C(C)C
InChIInChI=1S/C17H26O4/c1-6-20-15(18)14(12(2)3)21-16(19)17(4,5)13-10-8-7-9-11-13/h7-12,14-15,18H,6H2,1-5H3
InChIKeyCKUPJVJVANDHFH-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.89
Rot. Bonds7

About (1-ethoxy-1-hydroxy-3-methylbutan-2-yl) 2-methyl-2-phenylpropanoate

(1-ethoxy-1-hydroxy-3-methylbutan-2-yl) 2-methyl-2-phenylpropanoate (PubChem CID 126626056) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is (1-ethoxy-1-hydroxy-3-methylbutan-2-yl) 2-methyl-2-phenylpropanoate.

Molecular Properties

Compound Name(1-ethoxy-1-hydroxy-3-methylbutan-2-yl) 2-methyl-2-phenylpropanoate
PubChem CID126626056
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name(1-ethoxy-1-hydroxy-3-methylbutan-2-yl) 2-methyl-2-phenylpropanoate
SMILESCCOC(O)C(OC(=O)C(C)(C)c1ccccc1)C(C)C
InChIInChI=1S/C17H26O4/c1-6-20-15(18)14(12(2)3)21-16(19)17(4,5)13-10-8-7-9-11-13/h7-12,14-15,18H,6H2,1-5H3
InChIKeyCKUPJVJVANDHFH-UHFFFAOYSA-N
XLogP2.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-3-methylbutan-2-yl] 2-methyl-2-phenylpropanoate
CID 118311634
diaziridin-3-one;propan-2-yl 2-methyl-2-phenylpropanoate
CID 70622755
CID 91481469
CID 91481469
4-methyl-4-phenyl-1-propan-2-yloxypentan-3-one
CID 55179591
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 8954401
3-(2-ethoxypropanoylamino)-2-methyl-2-phenylpropanoic acid
CID 120701331
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-methyl-2-phenylpropanoate
CID 8954590
acetaldehyde;1,1-diethoxyethane;2-phenylpentane-2,4-diol
CID 87322868
2-chloroethyl 2-methyl-2-phenylpropanoate
CID 12842805
dipropan-2-yl 2-ethyl-2-phenylpropanedioate
CID 118088427
ethyl 2-ethyl-4-methyl-3-oxo-4-phenylpentanoate
CID 55179596
(3-ethoxy-2-phenylpentan-2-yl) hydrogen carbonate
CID 90300567

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-1-hydroxy-3-methylbutan-2-yl) 2-methyl-2-phenylpropanoate?
The IUPAC name of (1-ethoxy-1-hydroxy-3-methylbutan-2-yl) 2-methyl-2-phenylpropanoate (CID 126626056) is (1-ethoxy-1-hydroxy-3-methylbutan-2-yl) 2-methyl-2-phenylpropanoate.
What is the SMILES notation for (1-ethoxy-1-hydroxy-3-methylbutan-2-yl) 2-methyl-2-phenylpropanoate?
The canonical SMILES for (1-ethoxy-1-hydroxy-3-methylbutan-2-yl) 2-methyl-2-phenylpropanoate is CCOC(O)C(OC(=O)C(C)(C)c1ccccc1)C(C)C.
What is the InChIKey of (1-ethoxy-1-hydroxy-3-methylbutan-2-yl) 2-methyl-2-phenylpropanoate?
The InChIKey is CKUPJVJVANDHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-6-20-15(18)14(12(2)3)21-16(19)17(4,5)13-10-8-7-9-11-13/h7-12,14-15,18H,6H2,1-5H3.
What are the key properties of (1-ethoxy-1-hydroxy-3-methylbutan-2-yl) 2-methyl-2-phenylpropanoate?
(1-ethoxy-1-hydroxy-3-methylbutan-2-yl) 2-methyl-2-phenylpropanoate has a molecular weight of 294.39 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1-hydroxy-3-methylbutan-2-yl) 2-methyl-2-phenylpropanoate is sourced from PubChem (CID 126626056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).