2-butan-2-yloxycarbonyl-2,5-dimethylhex-4-enoic acid

C13H22O4 — CID 87093462

IUPAC2-butan-2-yloxycarbonyl-2,5-dimethylhex-4-enoic acid
SMILESCCC(C)OC(=O)C(C)(CC=C(C)C)C(=O)O
InChIInChI=1S/C13H22O4/c1-6-10(4)17-12(16)13(5,11(14)15)8-7-9(2)3/h7,10H,6,8H2,1-5H3,(H,14,15)
InChIKeyDHMWLZSVKUSPJH-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.78
Rot. Bonds6

About 2-butan-2-yloxycarbonyl-2,5-dimethylhex-4-enoic acid

2-butan-2-yloxycarbonyl-2,5-dimethylhex-4-enoic acid (PubChem CID 87093462) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 2-butan-2-yloxycarbonyl-2,5-dimethylhex-4-enoic acid.

Molecular Properties

Compound Name2-butan-2-yloxycarbonyl-2,5-dimethylhex-4-enoic acid
PubChem CID87093462
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name2-butan-2-yloxycarbonyl-2,5-dimethylhex-4-enoic acid
SMILESCCC(C)OC(=O)C(C)(CC=C(C)C)C(=O)O
InChIInChI=1S/C13H22O4/c1-6-10(4)17-12(16)13(5,11(14)15)8-7-9(2)3/h7,10H,6,8H2,1-5H3,(H,14,15)
InChIKeyDHMWLZSVKUSPJH-UHFFFAOYSA-N
XLogP2.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.78
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-2,5-dimethylhex-4-enoic acid?
The IUPAC name of 2-butan-2-yloxycarbonyl-2,5-dimethylhex-4-enoic acid (CID 87093462) is 2-butan-2-yloxycarbonyl-2,5-dimethylhex-4-enoic acid.
What is the SMILES notation for 2-butan-2-yloxycarbonyl-2,5-dimethylhex-4-enoic acid?
The canonical SMILES for 2-butan-2-yloxycarbonyl-2,5-dimethylhex-4-enoic acid is CCC(C)OC(=O)C(C)(CC=C(C)C)C(=O)O.
What is the InChIKey of 2-butan-2-yloxycarbonyl-2,5-dimethylhex-4-enoic acid?
The InChIKey is DHMWLZSVKUSPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-6-10(4)17-12(16)13(5,11(14)15)8-7-9(2)3/h7,10H,6,8H2,1-5H3,(H,14,15).
What are the key properties of 2-butan-2-yloxycarbonyl-2,5-dimethylhex-4-enoic acid?
2-butan-2-yloxycarbonyl-2,5-dimethylhex-4-enoic acid has a molecular weight of 242.31 g/mol, XLogP of 2.78, 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-2,5-dimethylhex-4-enoic acid is sourced from PubChem (CID 87093462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).