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

C16H22O3 — CID 87674827

IUPAC(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl prop-2-enoate
SMILESC=CC(=O)OCc1c(C)cc(C(C)(C)C)c(O)c1C
InChIInChI=1S/C16H22O3/c1-7-14(17)19-9-12-10(2)8-13(16(4,5)6)15(18)11(12)3/h7-8,18H,1,9H2,2-6H3
InChIKeyTWMPCMREBWKDEO-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.54
Rot. Bonds3

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

(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl prop-2-enoate (PubChem CID 87674827) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl prop-2-enoate.

Molecular Properties

Compound Name(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl prop-2-enoate
PubChem CID87674827
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl prop-2-enoate
SMILESC=CC(=O)OCc1c(C)cc(C(C)(C)C)c(O)c1C
InChIInChI=1S/C16H22O3/c1-7-14(17)19-9-12-10(2)8-13(16(4,5)6)15(18)11(12)3/h7-8,18H,1,9H2,2-6H3
InChIKeyTWMPCMREBWKDEO-UHFFFAOYSA-N
XLogP3.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.54
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

(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl 2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetate
CID 140981053
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl dodecanoate
CID 86734281
ethyl 2-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]prop-2-enoate
CID 141186251
3-[3-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoic acid
CID 150886598
4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl prop-2-enoate
CID 545786
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylphosphonic acid
CID 21311773
6-tert-butyl-2,4-dimethyl-3-(methylaminomethyl)phenol
CID 20574810
2,3-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylsulfanyl]terephthalic acid
CID 22019963
[5-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxo-2-prop-2-enoyloxypentyl] prop-2-enoate
CID 58280717
(3,5-ditert-butyl-2-hydroxy-6-methylphenyl)methyl acetate
CID 19695108
[2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-ethyl-4-methylphenyl] prop-2-enoate
CID 118209116
2,3-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylsulfanyl]terephthalate
CID 22019962

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl prop-2-enoate?
The IUPAC name of (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl prop-2-enoate (CID 87674827) is (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl prop-2-enoate.
What is the SMILES notation for (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl prop-2-enoate?
The canonical SMILES for (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl prop-2-enoate is C=CC(=O)OCc1c(C)cc(C(C)(C)C)c(O)c1C.
What is the InChIKey of (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl prop-2-enoate?
The InChIKey is TWMPCMREBWKDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-7-14(17)19-9-12-10(2)8-13(16(4,5)6)15(18)11(12)3/h7-8,18H,1,9H2,2-6H3.
What are the key properties of (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl prop-2-enoate?
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl prop-2-enoate has a molecular weight of 262.35 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl prop-2-enoate is sourced from PubChem (CID 87674827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).