methyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)but-3-enoate

C19H28O3 — CID 88850846

IUPACmethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)but-3-enoate
SMILESC=CC(C(=O)OC)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H28O3/c1-9-13(17(21)22-8)12-10-14(18(2,3)4)16(20)15(11-12)19(5,6)7/h9-11,13,20H,1H2,2-8H3
InChIKeyGHFWYUJYHFNVAR-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.43
Rot. Bonds3

About methyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)but-3-enoate

methyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)but-3-enoate (PubChem CID 88850846) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is methyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)but-3-enoate
PubChem CID88850846
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Namemethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)but-3-enoate
SMILESC=CC(C(=O)OC)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H28O3/c1-9-13(17(21)22-8)12-10-14(18(2,3)4)16(20)15(11-12)19(5,6)7/h9-11,13,20H,1H2,2-8H3
InChIKeyGHFWYUJYHFNVAR-UHFFFAOYSA-N
XLogP4.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methoxyacetate
CID 1474473
4-[(1S)-1-aminoprop-2-enyl]-2,6-ditert-butylphenol;hydrochloride
CID 171217313
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate
CID 18974158
ethane;methyl 2-phenylbut-3-enoate
CID 177056138
2-[2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]oxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 87082508
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-iodopropanoate
CID 118054778
methyl 2-(3,4-dimethoxyphenyl)but-3-enoate
CID 143227806
N-(2-aminoethyl)-3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanamide
CID 175993884
2,6-ditert-butyl-4-[1,2,2-tris(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol
CID 22725873
methyl (2S,3S)-2-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-thiophen-2-ylpropanoate
CID 134954513
methyl 2-[[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl]amino]-3-hydroxypropanoate
CID 18962918
N-[(1S)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]acetamide
CID 2313610

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)but-3-enoate?
The IUPAC name of methyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)but-3-enoate (CID 88850846) is methyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)but-3-enoate.
What is the SMILES notation for methyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)but-3-enoate?
The canonical SMILES for methyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)but-3-enoate is C=CC(C(=O)OC)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of methyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)but-3-enoate?
The InChIKey is GHFWYUJYHFNVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3/c1-9-13(17(21)22-8)12-10-14(18(2,3)4)16(20)15(11-12)19(5,6)7/h9-11,13,20H,1H2,2-8H3.
What are the key properties of methyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)but-3-enoate?
methyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)but-3-enoate has a molecular weight of 304.43 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)but-3-enoate is sourced from PubChem (CID 88850846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).