4-[2-(2-tert-butyl-4-methylpent-3-enoyl)oxyethoxy]-4-oxobutanoic acid

C16H26O6 — CID 88908690

IUPAC4-[2-(2-tert-butyl-4-methylpent-3-enoyl)oxyethoxy]-4-oxobutanoic acid
SMILESCC(C)=CC(C(=O)OCCOC(=O)CCC(=O)O)C(C)(C)C
InChIInChI=1S/C16H26O6/c1-11(2)10-12(16(3,4)5)15(20)22-9-8-21-14(19)7-6-13(17)18/h10,12H,6-9H2,1-5H3,(H,17,18)
InChIKeyAYOKVSYNDKSHPI-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.57
Rot. Bonds8

About 4-[2-(2-tert-butyl-4-methylpent-3-enoyl)oxyethoxy]-4-oxobutanoic acid

4-[2-(2-tert-butyl-4-methylpent-3-enoyl)oxyethoxy]-4-oxobutanoic acid (PubChem CID 88908690) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is 4-[2-(2-tert-butyl-4-methylpent-3-enoyl)oxyethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(2-tert-butyl-4-methylpent-3-enoyl)oxyethoxy]-4-oxobutanoic acid
PubChem CID88908690
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name4-[2-(2-tert-butyl-4-methylpent-3-enoyl)oxyethoxy]-4-oxobutanoic acid
SMILESCC(C)=CC(C(=O)OCCOC(=O)CCC(=O)O)C(C)(C)C
InChIInChI=1S/C16H26O6/c1-11(2)10-12(16(3,4)5)15(20)22-9-8-21-14(19)7-6-13(17)18/h10,12H,6-9H2,1-5H3,(H,17,18)
InChIKeyAYOKVSYNDKSHPI-UHFFFAOYSA-N
XLogP2.57
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-tert-butyl-4-methylpent-3-enoyl)oxyethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(2-tert-butyl-4-methylpent-3-enoyl)oxyethoxy]-4-oxobutanoic acid (CID 88908690) is 4-[2-(2-tert-butyl-4-methylpent-3-enoyl)oxyethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(2-tert-butyl-4-methylpent-3-enoyl)oxyethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(2-tert-butyl-4-methylpent-3-enoyl)oxyethoxy]-4-oxobutanoic acid is CC(C)=CC(C(=O)OCCOC(=O)CCC(=O)O)C(C)(C)C.
What is the InChIKey of 4-[2-(2-tert-butyl-4-methylpent-3-enoyl)oxyethoxy]-4-oxobutanoic acid?
The InChIKey is AYOKVSYNDKSHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O6/c1-11(2)10-12(16(3,4)5)15(20)22-9-8-21-14(19)7-6-13(17)18/h10,12H,6-9H2,1-5H3,(H,17,18).
What are the key properties of 4-[2-(2-tert-butyl-4-methylpent-3-enoyl)oxyethoxy]-4-oxobutanoic acid?
4-[2-(2-tert-butyl-4-methylpent-3-enoyl)oxyethoxy]-4-oxobutanoic acid has a molecular weight of 314.38 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-tert-butyl-4-methylpent-3-enoyl)oxyethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 88908690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).