2-butyl-2-(tert-butylamino)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione

C19H33NO4 — CID 10042831

IUPAC2-butyl-2-(tert-butylamino)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione
SMILESCCCCC1(NC(C)(C)C)C(=O)C(OC(C)C)=C(OC(C)C)C1=O
InChIInChI=1S/C19H33NO4/c1-9-10-11-19(20-18(6,7)8)16(21)14(23-12(2)3)15(17(19)22)24-13(4)5/h12-13,20H,9-11H2,1-8H3
InChIKeyTYMFAYNUHLBLOS-UHFFFAOYSA-N
MW339.48 g/mol
LogP3.52
Rot. Bonds8

About 2-butyl-2-(tert-butylamino)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione

2-butyl-2-(tert-butylamino)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione (PubChem CID 10042831) has the molecular formula C19H33NO4 and a molecular weight of 339.48 g/mol. Its IUPAC name is 2-butyl-2-(tert-butylamino)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name2-butyl-2-(tert-butylamino)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione
PubChem CID10042831
Molecular FormulaC19H33NO4
Molecular Weight339.48 g/mol
Exact Mass339.24
IUPAC Name2-butyl-2-(tert-butylamino)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione
SMILESCCCCC1(NC(C)(C)C)C(=O)C(OC(C)C)=C(OC(C)C)C1=O
InChIInChI=1S/C19H33NO4/c1-9-10-11-19(20-18(6,7)8)16(21)14(23-12(2)3)15(17(19)22)24-13(4)5/h12-13,20H,9-11H2,1-8H3
InChIKeyTYMFAYNUHLBLOS-UHFFFAOYSA-N
XLogP3.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-(tert-butylamino)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione?
The IUPAC name of 2-butyl-2-(tert-butylamino)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione (CID 10042831) is 2-butyl-2-(tert-butylamino)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 2-butyl-2-(tert-butylamino)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione?
The canonical SMILES for 2-butyl-2-(tert-butylamino)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione is CCCCC1(NC(C)(C)C)C(=O)C(OC(C)C)=C(OC(C)C)C1=O.
What is the InChIKey of 2-butyl-2-(tert-butylamino)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione?
The InChIKey is TYMFAYNUHLBLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO4/c1-9-10-11-19(20-18(6,7)8)16(21)14(23-12(2)3)15(17(19)22)24-13(4)5/h12-13,20H,9-11H2,1-8H3.
What are the key properties of 2-butyl-2-(tert-butylamino)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione?
2-butyl-2-(tert-butylamino)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione has a molecular weight of 339.48 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-(tert-butylamino)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 10042831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).