4-[4-hydroxy-3,5-bis(2-methylpentan-2-yl)phenoxy]-4-oxobut-2-enoic acid

C22H32O5 — CID 173459983

IUPAC4-[4-hydroxy-3,5-bis(2-methylpentan-2-yl)phenoxy]-4-oxobut-2-enoic acid
SMILESCCCC(C)(C)c1cc(OC(=O)C=CC(=O)O)cc(C(C)(C)CCC)c1O
InChIInChI=1S/C22H32O5/c1-7-11-21(3,4)16-13-15(27-19(25)10-9-18(23)24)14-17(20(16)26)22(5,6)12-8-2/h9-10,13-14,26H,7-8,11-12H2,1-6H3,(H,23,24)
InChIKeyVYXPUJYULZPRTE-UHFFFAOYSA-N
MW376.49 g/mol
LogP5.09
Rot. Bonds9

About 4-[4-hydroxy-3,5-bis(2-methylpentan-2-yl)phenoxy]-4-oxobut-2-enoic acid

4-[4-hydroxy-3,5-bis(2-methylpentan-2-yl)phenoxy]-4-oxobut-2-enoic acid (PubChem CID 173459983) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is 4-[4-hydroxy-3,5-bis(2-methylpentan-2-yl)phenoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[4-hydroxy-3,5-bis(2-methylpentan-2-yl)phenoxy]-4-oxobut-2-enoic acid
PubChem CID173459983
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name4-[4-hydroxy-3,5-bis(2-methylpentan-2-yl)phenoxy]-4-oxobut-2-enoic acid
SMILESCCCC(C)(C)c1cc(OC(=O)C=CC(=O)O)cc(C(C)(C)CCC)c1O
InChIInChI=1S/C22H32O5/c1-7-11-21(3,4)16-13-15(27-19(25)10-9-18(23)24)14-17(20(16)26)22(5,6)12-8-2/h9-10,13-14,26H,7-8,11-12H2,1-6H3,(H,23,24)
InChIKeyVYXPUJYULZPRTE-UHFFFAOYSA-N
XLogP5.09
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.49
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-3,5-bis(2-methylpentan-2-yl)phenoxy]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[4-hydroxy-3,5-bis(2-methylpentan-2-yl)phenoxy]-4-oxobut-2-enoic acid (CID 173459983) is 4-[4-hydroxy-3,5-bis(2-methylpentan-2-yl)phenoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[4-hydroxy-3,5-bis(2-methylpentan-2-yl)phenoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[4-hydroxy-3,5-bis(2-methylpentan-2-yl)phenoxy]-4-oxobut-2-enoic acid is CCCC(C)(C)c1cc(OC(=O)C=CC(=O)O)cc(C(C)(C)CCC)c1O.
What is the InChIKey of 4-[4-hydroxy-3,5-bis(2-methylpentan-2-yl)phenoxy]-4-oxobut-2-enoic acid?
The InChIKey is VYXPUJYULZPRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O5/c1-7-11-21(3,4)16-13-15(27-19(25)10-9-18(23)24)14-17(20(16)26)22(5,6)12-8-2/h9-10,13-14,26H,7-8,11-12H2,1-6H3,(H,23,24).
What are the key properties of 4-[4-hydroxy-3,5-bis(2-methylpentan-2-yl)phenoxy]-4-oxobut-2-enoic acid?
4-[4-hydroxy-3,5-bis(2-methylpentan-2-yl)phenoxy]-4-oxobut-2-enoic acid has a molecular weight of 376.49 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-3,5-bis(2-methylpentan-2-yl)phenoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 173459983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).