4-hydroxy-2-oxo-4-(2-propan-2-yloxyphenyl)but-3-enoic acid

C13H14O5 — CID 75313132

IUPAC4-hydroxy-2-oxo-4-(2-propan-2-yloxyphenyl)but-3-enoic acid
SMILESCC(C)Oc1ccccc1C(O)=CC(=O)C(=O)O
InChIInChI=1S/C13H14O5/c1-8(2)18-12-6-4-3-5-9(12)10(14)7-11(15)13(16)17/h3-8,14H,1-2H3,(H,16,17)
InChIKeyZTUFRUKJVRQOEN-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.03
Rot. Bonds5

About 4-hydroxy-2-oxo-4-(2-propan-2-yloxyphenyl)but-3-enoic acid

4-hydroxy-2-oxo-4-(2-propan-2-yloxyphenyl)but-3-enoic acid (PubChem CID 75313132) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is 4-hydroxy-2-oxo-4-(2-propan-2-yloxyphenyl)but-3-enoic acid.

Molecular Properties

Compound Name4-hydroxy-2-oxo-4-(2-propan-2-yloxyphenyl)but-3-enoic acid
PubChem CID75313132
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name4-hydroxy-2-oxo-4-(2-propan-2-yloxyphenyl)but-3-enoic acid
SMILESCC(C)Oc1ccccc1C(O)=CC(=O)C(=O)O
InChIInChI=1S/C13H14O5/c1-8(2)18-12-6-4-3-5-9(12)10(14)7-11(15)13(16)17/h3-8,14H,1-2H3,(H,16,17)
InChIKeyZTUFRUKJVRQOEN-UHFFFAOYSA-N
XLogP2.03
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 17046033
phenyl hydrogen carbonate;2-propan-2-yloxybenzoic acid
CID 66628962
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CID 91538765
N'-(2,2-diphenylacetyl)-2-propan-2-yloxybenzohydrazide
CID 17045646
N-[(1R)-1-phenylethyl]-2-propan-2-yloxybenzamide
CID 92666015
(E)-1-(2-propan-2-yloxyphenyl)pent-2-en-1-one
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CID 100570232

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-oxo-4-(2-propan-2-yloxyphenyl)but-3-enoic acid?
The IUPAC name of 4-hydroxy-2-oxo-4-(2-propan-2-yloxyphenyl)but-3-enoic acid (CID 75313132) is 4-hydroxy-2-oxo-4-(2-propan-2-yloxyphenyl)but-3-enoic acid.
What is the SMILES notation for 4-hydroxy-2-oxo-4-(2-propan-2-yloxyphenyl)but-3-enoic acid?
The canonical SMILES for 4-hydroxy-2-oxo-4-(2-propan-2-yloxyphenyl)but-3-enoic acid is CC(C)Oc1ccccc1C(O)=CC(=O)C(=O)O.
What is the InChIKey of 4-hydroxy-2-oxo-4-(2-propan-2-yloxyphenyl)but-3-enoic acid?
The InChIKey is ZTUFRUKJVRQOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-8(2)18-12-6-4-3-5-9(12)10(14)7-11(15)13(16)17/h3-8,14H,1-2H3,(H,16,17).
What are the key properties of 4-hydroxy-2-oxo-4-(2-propan-2-yloxyphenyl)but-3-enoic acid?
4-hydroxy-2-oxo-4-(2-propan-2-yloxyphenyl)but-3-enoic acid has a molecular weight of 250.25 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-oxo-4-(2-propan-2-yloxyphenyl)but-3-enoic acid is sourced from PubChem (CID 75313132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).