ethyl 2-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]prop-2-enoate

C18H26O3 — CID 141186251

IUPACethyl 2-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]prop-2-enoate
SMILESC=C(Cc1c(C)cc(C(C)(C)C)c(O)c1C)C(=O)OCC
InChIInChI=1S/C18H26O3/c1-8-21-17(20)12(3)9-14-11(2)10-15(18(5,6)7)16(19)13(14)4/h10,19H,3,8-9H2,1-2,4-7H3
InChIKeyXXUSKFNMRIBGAU-UHFFFAOYSA-N
MW290.40 g/mol
LogP3.97
Rot. Bonds4

About ethyl 2-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]prop-2-enoate

ethyl 2-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]prop-2-enoate (PubChem CID 141186251) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is ethyl 2-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]prop-2-enoate
PubChem CID141186251
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Nameethyl 2-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]prop-2-enoate
SMILESC=C(Cc1c(C)cc(C(C)(C)C)c(O)c1C)C(=O)OCC
InChIInChI=1S/C18H26O3/c1-8-21-17(20)12(3)9-14-11(2)10-15(18(5,6)7)16(19)13(14)4/h10,19H,3,8-9H2,1-2,4-7H3
InChIKeyXXUSKFNMRIBGAU-UHFFFAOYSA-N
XLogP3.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.97
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]prop-2-enoate (CID 141186251) is ethyl 2-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]prop-2-enoate is C=C(Cc1c(C)cc(C(C)(C)C)c(O)c1C)C(=O)OCC.
What is the InChIKey of ethyl 2-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]prop-2-enoate?
The InChIKey is XXUSKFNMRIBGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-8-21-17(20)12(3)9-14-11(2)10-15(18(5,6)7)16(19)13(14)4/h10,19H,3,8-9H2,1-2,4-7H3.
What are the key properties of ethyl 2-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]prop-2-enoate?
ethyl 2-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]prop-2-enoate has a molecular weight of 290.40 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]prop-2-enoate is sourced from PubChem (CID 141186251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).