ethyl 2-[hydroxy-(2,4,5-trimethylphenyl)methyl]prop-2-enoate

C15H20O3 — CID 43186393

IUPACethyl 2-[hydroxy-(2,4,5-trimethylphenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(O)c1cc(C)c(C)cc1C
InChIInChI=1S/C15H20O3/c1-6-18-15(17)12(5)14(16)13-8-10(3)9(2)7-11(13)4/h7-8,14,16H,5-6H2,1-4H3
InChIKeyRCHIKZRVZNYCOL-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.76
Rot. Bonds4

About ethyl 2-[hydroxy-(2,4,5-trimethylphenyl)methyl]prop-2-enoate

ethyl 2-[hydroxy-(2,4,5-trimethylphenyl)methyl]prop-2-enoate (PubChem CID 43186393) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is ethyl 2-[hydroxy-(2,4,5-trimethylphenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[hydroxy-(2,4,5-trimethylphenyl)methyl]prop-2-enoate
PubChem CID43186393
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Nameethyl 2-[hydroxy-(2,4,5-trimethylphenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(O)c1cc(C)c(C)cc1C
InChIInChI=1S/C15H20O3/c1-6-18-15(17)12(5)14(16)13-8-10(3)9(2)7-11(13)4/h7-8,14,16H,5-6H2,1-4H3
InChIKeyRCHIKZRVZNYCOL-UHFFFAOYSA-N
XLogP2.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.76
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

ethyl 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enoate
CID 43186313
ethyl 2-[(2-fluorophenyl)-hydroxymethyl]prop-2-enoate
CID 11127932
ethyl 2-[(3,5-dichlorophenyl)-hydroxymethyl]prop-2-enoate
CID 118722954
ethyl 2-[hydroxy-(4-methoxyphenyl)methyl]prop-2-enoate
CID 11447702
ethyl 2-[hydroxy-(4-methylsulfanylphenyl)methyl]prop-2-enoate
CID 43186439
ethyl 2-[hydroxy-(5-methylfuran-2-yl)methyl]prop-2-enoate
CID 43186479
ethyl 2-[hydroxy-(3-methoxy-2-nitrophenyl)methyl]prop-2-enoate
CID 101033045
ethyl 2-[1-benzothiophen-3-yl(hydroxy)methyl]prop-2-enoate
CID 43186432
ethyl (3S)-3-hydroxy-2-methylidenebutanoate
CID 11094746
ethyl 2-[(R)-furan-2-yl(hydroxy)methyl]prop-2-enoate
CID 135054134
ethyl 2-[furan-2-yl(hydroxy)methyl]prop-2-enoate
CID 10750378
ethyl 2-[hydroxy-(5-methylthiophen-2-yl)methyl]prop-2-enoate
CID 43186312

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[hydroxy-(2,4,5-trimethylphenyl)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[hydroxy-(2,4,5-trimethylphenyl)methyl]prop-2-enoate (CID 43186393) is ethyl 2-[hydroxy-(2,4,5-trimethylphenyl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[hydroxy-(2,4,5-trimethylphenyl)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[hydroxy-(2,4,5-trimethylphenyl)methyl]prop-2-enoate is C=C(C(=O)OCC)C(O)c1cc(C)c(C)cc1C.
What is the InChIKey of ethyl 2-[hydroxy-(2,4,5-trimethylphenyl)methyl]prop-2-enoate?
The InChIKey is RCHIKZRVZNYCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-6-18-15(17)12(5)14(16)13-8-10(3)9(2)7-11(13)4/h7-8,14,16H,5-6H2,1-4H3.
What are the key properties of ethyl 2-[hydroxy-(2,4,5-trimethylphenyl)methyl]prop-2-enoate?
ethyl 2-[hydroxy-(2,4,5-trimethylphenyl)methyl]prop-2-enoate has a molecular weight of 248.32 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[hydroxy-(2,4,5-trimethylphenyl)methyl]prop-2-enoate is sourced from PubChem (CID 43186393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).