tert-butyl 2-[hydroxy-(3-methylphenyl)methyl]prop-2-enoate

C15H20O3 — CID 165388399

IUPACtert-butyl 2-[hydroxy-(3-methylphenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)C(O)c1cccc(C)c1
InChIInChI=1S/C15H20O3/c1-10-7-6-8-12(9-10)13(16)11(2)14(17)18-15(3,4)5/h6-9,13,16H,2H2,1,3-5H3
InChIKeyGHZIYTDZGCCIBX-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.93
Rot. Bonds3

About tert-butyl 2-[hydroxy-(3-methylphenyl)methyl]prop-2-enoate

tert-butyl 2-[hydroxy-(3-methylphenyl)methyl]prop-2-enoate (PubChem CID 165388399) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is tert-butyl 2-[hydroxy-(3-methylphenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-[hydroxy-(3-methylphenyl)methyl]prop-2-enoate
PubChem CID165388399
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Nametert-butyl 2-[hydroxy-(3-methylphenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)C(O)c1cccc(C)c1
InChIInChI=1S/C15H20O3/c1-10-7-6-8-12(9-10)13(16)11(2)14(17)18-15(3,4)5/h6-9,13,16H,2H2,1,3-5H3
InChIKeyGHZIYTDZGCCIBX-UHFFFAOYSA-N
XLogP2.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
CID 101468909
methyl 2-[hydroxy-[3-[3-(1-hydroxy-2-methoxycarbonylprop-2-enyl)phenyl]phenyl]methyl]prop-2-enoate
CID 15040466
tert-butyl (3S)-3-amino-2,2-dimethyl-3-(3-methylphenyl)propanoate
CID 125455376
tert-butyl 2-[(3-bromo-2-hydroxyphenyl)-hydroxymethyl]prop-2-enoate
CID 12051136
tert-butyl N-[bromo-(3-methylphenyl)methyl]carbamate
CID 140996578
(1S)-1-hydroxy-3-methyl-1-(3-methylphenyl)butan-2-one
CID 124705061
CID 154662033
CID 154662033
tert-butyl 2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enoate
CID 101468908
tert-butyl 2-[(3-cyanophenyl)-fluoromethyl]prop-2-enoate
CID 165388586
tert-butyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]acetate
CID 81361338
1-methyl-3-[3-methyl-3-[2-methyl-3-(3-methylphenyl)butan-2-yl]oxybutan-2-yl]benzene
CID 169097022
tert-butyl N-[2-[1-(3-methylphenyl)ethylamino]butyl]carbamate
CID 107251337

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[hydroxy-(3-methylphenyl)methyl]prop-2-enoate?
The IUPAC name of tert-butyl 2-[hydroxy-(3-methylphenyl)methyl]prop-2-enoate (CID 165388399) is tert-butyl 2-[hydroxy-(3-methylphenyl)methyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 2-[hydroxy-(3-methylphenyl)methyl]prop-2-enoate?
The canonical SMILES for tert-butyl 2-[hydroxy-(3-methylphenyl)methyl]prop-2-enoate is C=C(C(=O)OC(C)(C)C)C(O)c1cccc(C)c1.
What is the InChIKey of tert-butyl 2-[hydroxy-(3-methylphenyl)methyl]prop-2-enoate?
The InChIKey is GHZIYTDZGCCIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-10-7-6-8-12(9-10)13(16)11(2)14(17)18-15(3,4)5/h6-9,13,16H,2H2,1,3-5H3.
What are the key properties of tert-butyl 2-[hydroxy-(3-methylphenyl)methyl]prop-2-enoate?
tert-butyl 2-[hydroxy-(3-methylphenyl)methyl]prop-2-enoate has a molecular weight of 248.32 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[hydroxy-(3-methylphenyl)methyl]prop-2-enoate is sourced from PubChem (CID 165388399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).