propan-2-yl 2-[hydroxy-(4-methylphenyl)methyl]prop-2-enoate

C14H18O3 — CID 15507734

IUPACpropan-2-yl 2-[hydroxy-(4-methylphenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)C)C(O)c1ccc(C)cc1
InChIInChI=1S/C14H18O3/c1-9(2)17-14(16)11(4)13(15)12-7-5-10(3)6-8-12/h5-9,13,15H,4H2,1-3H3
InChIKeyVTHBOLJIYPWOLJ-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.54
Rot. Bonds4

About propan-2-yl 2-[hydroxy-(4-methylphenyl)methyl]prop-2-enoate

propan-2-yl 2-[hydroxy-(4-methylphenyl)methyl]prop-2-enoate (PubChem CID 15507734) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is propan-2-yl 2-[hydroxy-(4-methylphenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 2-[hydroxy-(4-methylphenyl)methyl]prop-2-enoate
PubChem CID15507734
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Namepropan-2-yl 2-[hydroxy-(4-methylphenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)C)C(O)c1ccc(C)cc1
InChIInChI=1S/C14H18O3/c1-9(2)17-14(16)11(4)13(15)12-7-5-10(3)6-8-12/h5-9,13,15H,4H2,1-3H3
InChIKeyVTHBOLJIYPWOLJ-UHFFFAOYSA-N
XLogP2.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.54
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

2-[hydroxy-(4-methylphenyl)methyl]prop-2-enoate
CID 131744273
ethyl 2-[hydroxy-(4-methoxyphenyl)methyl]prop-2-enoate
CID 11447702
ethyl 2-[hydroxy-(4-methylsulfanylphenyl)methyl]prop-2-enoate
CID 43186439
propan-2-yl (3R)-3-(4-methylphenyl)butanoate
CID 101090137
tert-butyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate
CID 11301442
methyl 2-[(S)-hydroxy(pyridin-4-yl)methyl]prop-2-enoate
CID 42547621
ethyl (5S)-5-hydroxy-2,4-dimethyl-5-(4-methylphenyl)penta-2,3-dienoate
CID 132547329
[dimethylamino-(4-methylphenyl)methyl] 2-methylprop-2-enoate
CID 141366853
[2-hydroxy-2-(4-methylphenyl)ethyl] 2-methylprop-2-enoate
CID 70388302
(4-methylphenyl)-propan-2-yloxymethanol
CID 148608067
ethyl 2-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]prop-2-enoate
CID 43102372
propan-2-yl (2S)-2-hydroxy-2-(4-methoxyphenyl)acetate
CID 129353793

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[hydroxy-(4-methylphenyl)methyl]prop-2-enoate?
The IUPAC name of propan-2-yl 2-[hydroxy-(4-methylphenyl)methyl]prop-2-enoate (CID 15507734) is propan-2-yl 2-[hydroxy-(4-methylphenyl)methyl]prop-2-enoate.
What is the SMILES notation for propan-2-yl 2-[hydroxy-(4-methylphenyl)methyl]prop-2-enoate?
The canonical SMILES for propan-2-yl 2-[hydroxy-(4-methylphenyl)methyl]prop-2-enoate is C=C(C(=O)OC(C)C)C(O)c1ccc(C)cc1.
What is the InChIKey of propan-2-yl 2-[hydroxy-(4-methylphenyl)methyl]prop-2-enoate?
The InChIKey is VTHBOLJIYPWOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-9(2)17-14(16)11(4)13(15)12-7-5-10(3)6-8-12/h5-9,13,15H,4H2,1-3H3.
What are the key properties of propan-2-yl 2-[hydroxy-(4-methylphenyl)methyl]prop-2-enoate?
propan-2-yl 2-[hydroxy-(4-methylphenyl)methyl]prop-2-enoate has a molecular weight of 234.29 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[hydroxy-(4-methylphenyl)methyl]prop-2-enoate is sourced from PubChem (CID 15507734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).