2-butan-2-yl-2-pentan-3-ylindene-1,3-dione

C18H24O2 — CID 144627874

IUPAC2-butan-2-yl-2-pentan-3-ylindene-1,3-dione
SMILESCCC(C)C1(C(CC)CC)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H24O2/c1-5-12(4)18(13(6-2)7-3)16(19)14-10-8-9-11-15(14)17(18)20/h8-13H,5-7H2,1-4H3
InChIKeyQYKPJUDIMHVEFH-UHFFFAOYSA-N
MW272.39 g/mol
LogP4.53
Rot. Bonds5

About 2-butan-2-yl-2-pentan-3-ylindene-1,3-dione

2-butan-2-yl-2-pentan-3-ylindene-1,3-dione (PubChem CID 144627874) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-butan-2-yl-2-pentan-3-ylindene-1,3-dione.

Molecular Properties

Compound Name2-butan-2-yl-2-pentan-3-ylindene-1,3-dione
PubChem CID144627874
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name2-butan-2-yl-2-pentan-3-ylindene-1,3-dione
SMILESCCC(C)C1(C(CC)CC)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H24O2/c1-5-12(4)18(13(6-2)7-3)16(19)14-10-8-9-11-15(14)17(18)20/h8-13H,5-7H2,1-4H3
InChIKeyQYKPJUDIMHVEFH-UHFFFAOYSA-N
XLogP4.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 535460
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2-(2-methylbutanoyl)indene-1,3-dione
CID 70636763
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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-2-pentan-3-ylindene-1,3-dione?
The IUPAC name of 2-butan-2-yl-2-pentan-3-ylindene-1,3-dione (CID 144627874) is 2-butan-2-yl-2-pentan-3-ylindene-1,3-dione.
What is the SMILES notation for 2-butan-2-yl-2-pentan-3-ylindene-1,3-dione?
The canonical SMILES for 2-butan-2-yl-2-pentan-3-ylindene-1,3-dione is CCC(C)C1(C(CC)CC)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-butan-2-yl-2-pentan-3-ylindene-1,3-dione?
The InChIKey is QYKPJUDIMHVEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2/c1-5-12(4)18(13(6-2)7-3)16(19)14-10-8-9-11-15(14)17(18)20/h8-13H,5-7H2,1-4H3.
What are the key properties of 2-butan-2-yl-2-pentan-3-ylindene-1,3-dione?
2-butan-2-yl-2-pentan-3-ylindene-1,3-dione has a molecular weight of 272.39 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-2-pentan-3-ylindene-1,3-dione is sourced from PubChem (CID 144627874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).