2-butan-2-yloxycarbonyl-3,3-dimethylpent-4-enoic acid

C12H20O4 — CID 88698853

IUPAC2-butan-2-yloxycarbonyl-3,3-dimethylpent-4-enoic acid
SMILESC=CC(C)(C)C(C(=O)O)C(=O)OC(C)CC
InChIInChI=1S/C12H20O4/c1-6-8(3)16-11(15)9(10(13)14)12(4,5)7-2/h7-9H,2,6H2,1,3-5H3,(H,13,14)
InChIKeyOHBHZNREKPVPPG-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.24
Rot. Bonds6

About 2-butan-2-yloxycarbonyl-3,3-dimethylpent-4-enoic acid

2-butan-2-yloxycarbonyl-3,3-dimethylpent-4-enoic acid (PubChem CID 88698853) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-butan-2-yloxycarbonyl-3,3-dimethylpent-4-enoic acid.

Molecular Properties

Compound Name2-butan-2-yloxycarbonyl-3,3-dimethylpent-4-enoic acid
PubChem CID88698853
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2-butan-2-yloxycarbonyl-3,3-dimethylpent-4-enoic acid
SMILESC=CC(C)(C)C(C(=O)O)C(=O)OC(C)CC
InChIInChI=1S/C12H20O4/c1-6-8(3)16-11(15)9(10(13)14)12(4,5)7-2/h7-9H,2,6H2,1,3-5H3,(H,13,14)
InChIKeyOHBHZNREKPVPPG-UHFFFAOYSA-N
XLogP2.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-butan-2-yloxycarbonyl-3,3-dimethylpent-4-enoic acid?
The IUPAC name of 2-butan-2-yloxycarbonyl-3,3-dimethylpent-4-enoic acid (CID 88698853) is 2-butan-2-yloxycarbonyl-3,3-dimethylpent-4-enoic acid.
What is the SMILES notation for 2-butan-2-yloxycarbonyl-3,3-dimethylpent-4-enoic acid?
The canonical SMILES for 2-butan-2-yloxycarbonyl-3,3-dimethylpent-4-enoic acid is C=CC(C)(C)C(C(=O)O)C(=O)OC(C)CC.
What is the InChIKey of 2-butan-2-yloxycarbonyl-3,3-dimethylpent-4-enoic acid?
The InChIKey is OHBHZNREKPVPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-6-8(3)16-11(15)9(10(13)14)12(4,5)7-2/h7-9H,2,6H2,1,3-5H3,(H,13,14).
What are the key properties of 2-butan-2-yloxycarbonyl-3,3-dimethylpent-4-enoic acid?
2-butan-2-yloxycarbonyl-3,3-dimethylpent-4-enoic acid has a molecular weight of 228.29 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxycarbonyl-3,3-dimethylpent-4-enoic acid is sourced from PubChem (CID 88698853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).