2-acetyl-2-acetyloxy-3-tert-butylhex-4-enoic acid

C14H22O5 — CID 173184151

IUPAC2-acetyl-2-acetyloxy-3-tert-butylhex-4-enoic acid
SMILESCC=CC(C(C)(C)C)C(OC(C)=O)(C(C)=O)C(=O)O
InChIInChI=1S/C14H22O5/c1-7-8-11(13(4,5)6)14(9(2)15,12(17)18)19-10(3)16/h7-8,11H,1-6H3,(H,17,18)
InChIKeyAFKQSQUNZHUXJT-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.20
Rot. Bonds5

About 2-acetyl-2-acetyloxy-3-tert-butylhex-4-enoic acid

2-acetyl-2-acetyloxy-3-tert-butylhex-4-enoic acid (PubChem CID 173184151) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is 2-acetyl-2-acetyloxy-3-tert-butylhex-4-enoic acid.

Molecular Properties

Compound Name2-acetyl-2-acetyloxy-3-tert-butylhex-4-enoic acid
PubChem CID173184151
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name2-acetyl-2-acetyloxy-3-tert-butylhex-4-enoic acid
SMILESCC=CC(C(C)(C)C)C(OC(C)=O)(C(C)=O)C(=O)O
InChIInChI=1S/C14H22O5/c1-7-8-11(13(4,5)6)14(9(2)15,12(17)18)19-10(3)16/h7-8,11H,1-6H3,(H,17,18)
InChIKeyAFKQSQUNZHUXJT-UHFFFAOYSA-N
XLogP2.20
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-2-acetyloxy-3-tert-butylhex-4-enoic acid?
The IUPAC name of 2-acetyl-2-acetyloxy-3-tert-butylhex-4-enoic acid (CID 173184151) is 2-acetyl-2-acetyloxy-3-tert-butylhex-4-enoic acid.
What is the SMILES notation for 2-acetyl-2-acetyloxy-3-tert-butylhex-4-enoic acid?
The canonical SMILES for 2-acetyl-2-acetyloxy-3-tert-butylhex-4-enoic acid is CC=CC(C(C)(C)C)C(OC(C)=O)(C(C)=O)C(=O)O.
What is the InChIKey of 2-acetyl-2-acetyloxy-3-tert-butylhex-4-enoic acid?
The InChIKey is AFKQSQUNZHUXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-7-8-11(13(4,5)6)14(9(2)15,12(17)18)19-10(3)16/h7-8,11H,1-6H3,(H,17,18).
What are the key properties of 2-acetyl-2-acetyloxy-3-tert-butylhex-4-enoic acid?
2-acetyl-2-acetyloxy-3-tert-butylhex-4-enoic acid has a molecular weight of 270.32 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-2-acetyloxy-3-tert-butylhex-4-enoic acid is sourced from PubChem (CID 173184151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).