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

C22H32O5 — CID 173093646

IUPAC2-butan-2-yloxycarbonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
SMILESCCC(C)OC(=O)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C22H32O5/c1-9-13(2)27-20(26)15(19(24)25)10-14-11-16(21(3,4)5)18(23)17(12-14)22(6,7)8/h10-13,23H,9H2,1-8H3,(H,24,25)
InChIKeyQSRXXGBNDNWFOV-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.80
Rot. Bonds5

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

2-butan-2-yloxycarbonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid (PubChem CID 173093646) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is 2-butan-2-yloxycarbonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-butan-2-yloxycarbonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
PubChem CID173093646
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name2-butan-2-yloxycarbonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
SMILESCCC(C)OC(=O)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C22H32O5/c1-9-13(2)27-20(26)15(19(24)25)10-14-11-16(21(3,4)5)18(23)17(12-14)22(6,7)8/h10-13,23H,9H2,1-8H3,(H,24,25)
InChIKeyQSRXXGBNDNWFOV-UHFFFAOYSA-N
XLogP4.80
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoic acid
CID 173368528
2-butan-2-yloxycarbonyl-3-(4-nitrophenyl)prop-2-enoic acid
CID 67188096
2-butan-2-yloxycarbonyl-3-chloroprop-2-enoic acid
CID 173184949
2-methoxyethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoate
CID 3090895
(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoic acid
CID 6448189
methyl (2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoate
CID 6448191
2-ethylhexyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate
CID 54208122
2-butan-2-yloxycarbonyl-3-(4-fluoroanilino)prop-2-enoic acid
CID 66815516
4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethenyl]-2,6-ditert-butylphenol
CID 14838595
1-hydroxypropan-2-yl 3,5-ditert-butyl-4-hydroxybenzoate
CID 22408801
2,6-ditert-butyl-4-(2,2-diaminoethenyl)phenol
CID 88941839
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
CID 689095

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxycarbonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid?
The IUPAC name of 2-butan-2-yloxycarbonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid (CID 173093646) is 2-butan-2-yloxycarbonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-butan-2-yloxycarbonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for 2-butan-2-yloxycarbonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid is CCC(C)OC(=O)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O.
What is the InChIKey of 2-butan-2-yloxycarbonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid?
The InChIKey is QSRXXGBNDNWFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O5/c1-9-13(2)27-20(26)15(19(24)25)10-14-11-16(21(3,4)5)18(23)17(12-14)22(6,7)8/h10-13,23H,9H2,1-8H3,(H,24,25).
What are the key properties of 2-butan-2-yloxycarbonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid?
2-butan-2-yloxycarbonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid has a molecular weight of 376.49 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxycarbonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 173093646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).