3-methyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione;3-methyl-4-(propylamino)cyclobut-3-ene-1,2-dione

C16H21NO5 — CID 158899346

IUPAC3-methyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione;3-methyl-4-(propylamino)cyclobut-3-ene-1,2-dione
SMILESCCCNc1c(C)c(=O)c1=O.Cc1c(OC(C)C)c(=O)c1=O
InChIInChI=1S/C8H11NO2.C8H10O3/c1-3-4-9-6-5(2)7(10)8(6)11;1-4(2)11-8-5(3)6(9)7(8)10/h9H,3-4H2,1-2H3;4H,1-3H3
InChIKeyJFFVEEVZKRLAMV-UHFFFAOYSA-N
MW307.35 g/mol
LogP0.79
Rot. Bonds5

About 3-methyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione;3-methyl-4-(propylamino)cyclobut-3-ene-1,2-dione

3-methyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione;3-methyl-4-(propylamino)cyclobut-3-ene-1,2-dione (PubChem CID 158899346) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-methyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione;3-methyl-4-(propylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-methyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione;3-methyl-4-(propylamino)cyclobut-3-ene-1,2-dione
PubChem CID158899346
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name3-methyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione;3-methyl-4-(propylamino)cyclobut-3-ene-1,2-dione
SMILESCCCNc1c(C)c(=O)c1=O.Cc1c(OC(C)C)c(=O)c1=O
InChIInChI=1S/C8H11NO2.C8H10O3/c1-3-4-9-6-5(2)7(10)8(6)11;1-4(2)11-8-5(3)6(9)7(8)10/h9H,3-4H2,1-2H3;4H,1-3H3
InChIKeyJFFVEEVZKRLAMV-UHFFFAOYSA-N
XLogP0.79
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione;3-methyl-4-(propylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-methyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione;3-methyl-4-(propylamino)cyclobut-3-ene-1,2-dione (CID 158899346) is 3-methyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione;3-methyl-4-(propylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-methyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione;3-methyl-4-(propylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-methyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione;3-methyl-4-(propylamino)cyclobut-3-ene-1,2-dione is CCCNc1c(C)c(=O)c1=O.Cc1c(OC(C)C)c(=O)c1=O.
What is the InChIKey of 3-methyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione;3-methyl-4-(propylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is JFFVEEVZKRLAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2.C8H10O3/c1-3-4-9-6-5(2)7(10)8(6)11;1-4(2)11-8-5(3)6(9)7(8)10/h9H,3-4H2,1-2H3;4H,1-3H3.
What are the key properties of 3-methyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione;3-methyl-4-(propylamino)cyclobut-3-ene-1,2-dione?
3-methyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione;3-methyl-4-(propylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 307.35 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione;3-methyl-4-(propylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 158899346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).