3-(2-tert-butyl-4-methylpent-3-enoyl)oxypropanoic acid

C13H22O4 — CID 88908691

IUPAC3-(2-tert-butyl-4-methylpent-3-enoyl)oxypropanoic acid
SMILESCC(C)=CC(C(=O)OCCC(=O)O)C(C)(C)C
InChIInChI=1S/C13H22O4/c1-9(2)8-10(13(3,4)5)12(16)17-7-6-11(14)15/h8,10H,6-7H2,1-5H3,(H,14,15)
InChIKeyPROUWVQPUBIGBS-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.63
Rot. Bonds5

About 3-(2-tert-butyl-4-methylpent-3-enoyl)oxypropanoic acid

3-(2-tert-butyl-4-methylpent-3-enoyl)oxypropanoic acid (PubChem CID 88908691) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 3-(2-tert-butyl-4-methylpent-3-enoyl)oxypropanoic acid.

Molecular Properties

Compound Name3-(2-tert-butyl-4-methylpent-3-enoyl)oxypropanoic acid
PubChem CID88908691
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name3-(2-tert-butyl-4-methylpent-3-enoyl)oxypropanoic acid
SMILESCC(C)=CC(C(=O)OCCC(=O)O)C(C)(C)C
InChIInChI=1S/C13H22O4/c1-9(2)8-10(13(3,4)5)12(16)17-7-6-11(14)15/h8,10H,6-7H2,1-5H3,(H,14,15)
InChIKeyPROUWVQPUBIGBS-UHFFFAOYSA-N
XLogP2.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-4-methylpent-3-enoyl)oxypropanoic acid?
The IUPAC name of 3-(2-tert-butyl-4-methylpent-3-enoyl)oxypropanoic acid (CID 88908691) is 3-(2-tert-butyl-4-methylpent-3-enoyl)oxypropanoic acid.
What is the SMILES notation for 3-(2-tert-butyl-4-methylpent-3-enoyl)oxypropanoic acid?
The canonical SMILES for 3-(2-tert-butyl-4-methylpent-3-enoyl)oxypropanoic acid is CC(C)=CC(C(=O)OCCC(=O)O)C(C)(C)C.
What is the InChIKey of 3-(2-tert-butyl-4-methylpent-3-enoyl)oxypropanoic acid?
The InChIKey is PROUWVQPUBIGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-9(2)8-10(13(3,4)5)12(16)17-7-6-11(14)15/h8,10H,6-7H2,1-5H3,(H,14,15).
What are the key properties of 3-(2-tert-butyl-4-methylpent-3-enoyl)oxypropanoic acid?
3-(2-tert-butyl-4-methylpent-3-enoyl)oxypropanoic acid has a molecular weight of 242.31 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-4-methylpent-3-enoyl)oxypropanoic acid is sourced from PubChem (CID 88908691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).