methyl 2-hydroxy-2-propan-2-yl-3-(4-propylphenyl)butanoate

C17H26O3 — CID 79298782

IUPACmethyl 2-hydroxy-2-propan-2-yl-3-(4-propylphenyl)butanoate
SMILESCCCc1ccc(C(C)C(O)(C(=O)OC)C(C)C)cc1
InChIInChI=1S/C17H26O3/c1-6-7-14-8-10-15(11-9-14)13(4)17(19,12(2)3)16(18)20-5/h8-13,19H,6-7H2,1-5H3
InChIKeyYCDBGRZKHTZOTI-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.30
Rot. Bonds6

About methyl 2-hydroxy-2-propan-2-yl-3-(4-propylphenyl)butanoate

methyl 2-hydroxy-2-propan-2-yl-3-(4-propylphenyl)butanoate (PubChem CID 79298782) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is methyl 2-hydroxy-2-propan-2-yl-3-(4-propylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-propan-2-yl-3-(4-propylphenyl)butanoate
PubChem CID79298782
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Namemethyl 2-hydroxy-2-propan-2-yl-3-(4-propylphenyl)butanoate
SMILESCCCc1ccc(C(C)C(O)(C(=O)OC)C(C)C)cc1
InChIInChI=1S/C17H26O3/c1-6-7-14-8-10-15(11-9-14)13(4)17(19,12(2)3)16(18)20-5/h8-13,19H,6-7H2,1-5H3
InChIKeyYCDBGRZKHTZOTI-UHFFFAOYSA-N
XLogP3.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(4-propylphenyl)propanoate
CID 62801402
methyl 2-hydroxy-3-methyl-2-(1-naphthalen-2-ylethyl)butanoate
CID 79304282
methyl 2-hydroxy-3-(4-propylphenyl)butanoate
CID 66287752
methyl 2-bromo-2-(4-propylphenyl)acetate
CID 87953523
methyl 2,2-dimethyl-3-oxo-3-(4-propylphenyl)propanoate
CID 116919228
tert-butyl N-[1-(4-propylphenyl)ethylamino]carbamate
CID 107236879
methyl 2-(2-methylpropylamino)-2-(4-propylphenyl)propanoate
CID 61001430
2-(4-propylphenyl)propanoic acid
CID 14880971
N-[1-(4-propylphenyl)ethyl]propan-1-amine
CID 43185206
2-[[(1S)-1-(4-propylphenyl)ethyl]amino]acetamide
CID 30045539
N-tert-butyl-2-[1-(4-propylphenyl)ethylamino]acetamide
CID 81298338
2-methoxy-2-(4-propylphenyl)acetamide
CID 91163100

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-propan-2-yl-3-(4-propylphenyl)butanoate?
The IUPAC name of methyl 2-hydroxy-2-propan-2-yl-3-(4-propylphenyl)butanoate (CID 79298782) is methyl 2-hydroxy-2-propan-2-yl-3-(4-propylphenyl)butanoate.
What is the SMILES notation for methyl 2-hydroxy-2-propan-2-yl-3-(4-propylphenyl)butanoate?
The canonical SMILES for methyl 2-hydroxy-2-propan-2-yl-3-(4-propylphenyl)butanoate is CCCc1ccc(C(C)C(O)(C(=O)OC)C(C)C)cc1.
What is the InChIKey of methyl 2-hydroxy-2-propan-2-yl-3-(4-propylphenyl)butanoate?
The InChIKey is YCDBGRZKHTZOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-6-7-14-8-10-15(11-9-14)13(4)17(19,12(2)3)16(18)20-5/h8-13,19H,6-7H2,1-5H3.
What are the key properties of methyl 2-hydroxy-2-propan-2-yl-3-(4-propylphenyl)butanoate?
methyl 2-hydroxy-2-propan-2-yl-3-(4-propylphenyl)butanoate has a molecular weight of 278.39 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-propan-2-yl-3-(4-propylphenyl)butanoate is sourced from PubChem (CID 79298782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).