2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]but-2-enoic acid

C19H28O3 — CID 174910765

IUPAC2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]but-2-enoic acid
SMILESCC=C(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)C(=O)O
InChIInChI=1S/C19H28O3/c1-8-12(17(21)22)9-13-10-14(18(2,3)4)11-15(16(13)20)19(5,6)7/h8,10-11,20H,9H2,1-7H3,(H,21,22)
InChIKeySMNIVXAPKWMCTC-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.56
Rot. Bonds3

About 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]but-2-enoic acid

2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]but-2-enoic acid (PubChem CID 174910765) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]but-2-enoic acid.

Molecular Properties

Compound Name2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]but-2-enoic acid
PubChem CID174910765
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]but-2-enoic acid
SMILESCC=C(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)C(=O)O
InChIInChI=1S/C19H28O3/c1-8-12(17(21)22)9-13-10-14(18(2,3)4)11-15(16(13)20)19(5,6)7/h8,10-11,20H,9H2,1-7H3,(H,21,22)
InChIKeySMNIVXAPKWMCTC-UHFFFAOYSA-N
XLogP4.56
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

trisodium;2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenol;phosphate
CID 159744208
disodium;2-[carboxylatomethyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]acetate
CID 102146107
calcium;3-(3,5-ditert-butyl-2-hydroxyphenyl)propanoic acid;carbonate
CID 174722916
2-(aminomethyl)-4,6-ditert-butylphenol
CID 12652148
2-[[bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]methyl]-4,6-ditert-butylphenol;propan-2-ol;zirconium
CID 5241995
2-(5-tert-butyl-2,3-dihydroxyphenyl)acetic acid
CID 117321860
2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenol;fluorophosphonous acid
CID 87776014
2-(5-bromo-3-tert-butyl-2-hydroxyphenyl)acetic acid
CID 117463139
2,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol
CID 19352850
1-N,3-N-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedihydrazide
CID 139030894
2-[[bis[3-(dimethylamino)propyl]amino]methyl]-4,6-ditert-butylphenol
CID 30981664
calcium;3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoic acid;hydride
CID 174104458

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]but-2-enoic acid?
The IUPAC name of 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]but-2-enoic acid (CID 174910765) is 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]but-2-enoic acid.
What is the SMILES notation for 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]but-2-enoic acid?
The canonical SMILES for 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]but-2-enoic acid is CC=C(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)C(=O)O.
What is the InChIKey of 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]but-2-enoic acid?
The InChIKey is SMNIVXAPKWMCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3/c1-8-12(17(21)22)9-13-10-14(18(2,3)4)11-15(16(13)20)19(5,6)7/h8,10-11,20H,9H2,1-7H3,(H,21,22).
What are the key properties of 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]but-2-enoic acid?
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]but-2-enoic acid has a molecular weight of 304.43 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]but-2-enoic acid is sourced from PubChem (CID 174910765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).