3-(2,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid

C17H24O3 — CID 74015197

IUPAC3-(2,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
SMILESCC(C)(C)c1cc(C=CC(=O)O)c(C(C)(C)C)cc1O
InChIInChI=1S/C17H24O3/c1-16(2,3)12-10-14(18)13(17(4,5)6)9-11(12)7-8-15(19)20/h7-10,18H,1-6H3,(H,19,20)
InChIKeyDTJCETVXRRPAKA-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.09
Rot. Bonds2

About 3-(2,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid

3-(2,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid (PubChem CID 74015197) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-(2,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
PubChem CID74015197
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name3-(2,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
SMILESCC(C)(C)c1cc(C=CC(=O)O)c(C(C)(C)C)cc1O
InChIInChI=1S/C17H24O3/c1-16(2,3)12-10-14(18)13(17(4,5)6)9-11(12)7-8-15(19)20/h7-10,18H,1-6H3,(H,19,20)
InChIKeyDTJCETVXRRPAKA-UHFFFAOYSA-N
XLogP4.09
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.09
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

(E)-3-[2-hydroxy-4,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 118845939
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
CID 689095
3-[2-tert-butyl-5-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl]prop-2-enoic acid
CID 87424514
5-tert-butyl-2,4-dihydroxybenzaldehyde
CID 121218668
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
3-(2-bromo-4-tert-butylphenyl)prop-2-enoic acid
CID 68870467
3-(4-bromo-2-hydroxyphenyl)prop-2-enoic acid
CID 169461099
2,6-ditert-butyl-4-[(E)-2-carboxyethenyl]-3-[2-[2-[2,4-ditert-butyl-6-[(E)-2-carboxyethenyl]-3-oxidophenyl]ethylsulfanyl]ethyl]phenolate
CID 54720210
aluminum;5-tert-butyl-4-hydroxy-2-methylbenzaldehyde;trichloride
CID 158459499
(E)-3-(4,5-dichloro-2-hydroxyphenyl)prop-2-enoic acid
CID 118829196
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
3-(2,4-dihydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 25201765

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(2,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid (CID 74015197) is 3-(2,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(2,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid is CC(C)(C)c1cc(C=CC(=O)O)c(C(C)(C)C)cc1O.
What is the InChIKey of 3-(2,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid?
The InChIKey is DTJCETVXRRPAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-16(2,3)12-10-14(18)13(17(4,5)6)9-11(12)7-8-15(19)20/h7-10,18H,1-6H3,(H,19,20).
What are the key properties of 3-(2,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid?
3-(2,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid has a molecular weight of 276.38 g/mol, XLogP of 4.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 74015197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).