methyl (E)-2-(2,4-diethyl-6-methylphenyl)-3-hydroxybut-2-enoate

C16H22O3 — CID 90047967

IUPACmethyl (E)-2-(2,4-diethyl-6-methylphenyl)-3-hydroxybut-2-enoate
SMILESCCc1cc(C)c(/C(C(=O)OC)=C(/C)O)c(CC)c1
InChIInChI=1S/C16H22O3/c1-6-12-8-10(3)14(13(7-2)9-12)15(11(4)17)16(18)19-5/h8-9,17H,6-7H2,1-5H3/b15-11+
InChIKeyRWGUETIVEGRNRZ-RVDMUPIBSA-N
MW262.35 g/mol
LogP3.58
Rot. Bonds4

About methyl (E)-2-(2,4-diethyl-6-methylphenyl)-3-hydroxybut-2-enoate

methyl (E)-2-(2,4-diethyl-6-methylphenyl)-3-hydroxybut-2-enoate (PubChem CID 90047967) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl (E)-2-(2,4-diethyl-6-methylphenyl)-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(2,4-diethyl-6-methylphenyl)-3-hydroxybut-2-enoate
PubChem CID90047967
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namemethyl (E)-2-(2,4-diethyl-6-methylphenyl)-3-hydroxybut-2-enoate
SMILESCCc1cc(C)c(/C(C(=O)OC)=C(/C)O)c(CC)c1
InChIInChI=1S/C16H22O3/c1-6-12-8-10(3)14(13(7-2)9-12)15(11(4)17)16(18)19-5/h8-9,17H,6-7H2,1-5H3/b15-11+
InChIKeyRWGUETIVEGRNRZ-RVDMUPIBSA-N
XLogP3.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,4,6-triethylbenzoate
CID 12702183
methyl 4-bromo-2-ethyl-6-methylbenzoate
CID 130064455
2,4,6-triethylbenzoyl iodide
CID 139959913
methyl 4-(ethoxymethoxymethyl)-2,6-dimethylbenzoate
CID 168944516
3,5-diethylphthalic acid;2,4,6-trimethylpyridine
CID 174757082
diphenylphosphanyl-(2,4,6-triethylphenyl)methanone
CID 141148656
2-(3-ethyl-4-methoxy-5-methylphenyl)acetamide
CID 143330540
1-[3-ethyl-5-(methoxymethyl)phenyl]ethanone
CID 89361495
1,5-diethyl-3-methyl-2-(2-methylprop-2-enyl)benzene
CID 143345045
3-(5-ethyl-2,3-dimethylphenyl)-2,2-dimethylpropanoic acid
CID 117341037
1-[4-(4-ethylphenoxy)-2,6-dimethylphenyl]ethanone
CID 158467095
2,4-diethyl-N,6-dihydroxybenzamide
CID 45094929

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(2,4-diethyl-6-methylphenyl)-3-hydroxybut-2-enoate?
The IUPAC name of methyl (E)-2-(2,4-diethyl-6-methylphenyl)-3-hydroxybut-2-enoate (CID 90047967) is methyl (E)-2-(2,4-diethyl-6-methylphenyl)-3-hydroxybut-2-enoate.
What is the SMILES notation for methyl (E)-2-(2,4-diethyl-6-methylphenyl)-3-hydroxybut-2-enoate?
The canonical SMILES for methyl (E)-2-(2,4-diethyl-6-methylphenyl)-3-hydroxybut-2-enoate is CCc1cc(C)c(/C(C(=O)OC)=C(/C)O)c(CC)c1.
What is the InChIKey of methyl (E)-2-(2,4-diethyl-6-methylphenyl)-3-hydroxybut-2-enoate?
The InChIKey is RWGUETIVEGRNRZ-RVDMUPIBSA-N. The full InChI is InChI=1S/C16H22O3/c1-6-12-8-10(3)14(13(7-2)9-12)15(11(4)17)16(18)19-5/h8-9,17H,6-7H2,1-5H3/b15-11+.
What are the key properties of methyl (E)-2-(2,4-diethyl-6-methylphenyl)-3-hydroxybut-2-enoate?
methyl (E)-2-(2,4-diethyl-6-methylphenyl)-3-hydroxybut-2-enoate has a molecular weight of 262.35 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(2,4-diethyl-6-methylphenyl)-3-hydroxybut-2-enoate is sourced from PubChem (CID 90047967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).