3-(oxolan-2-ylmethylamino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione

C18H21NO3 — CID 20921711

IUPAC3-(oxolan-2-ylmethylamino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
SMILESCc1cc(C)c(-c2c(NCC3CCCO3)c(=O)c2=O)cc1C
InChIInChI=1S/C18H21NO3/c1-10-7-12(3)14(8-11(10)2)15-16(18(21)17(15)20)19-9-13-5-4-6-22-13/h7-8,13,19H,4-6,9H2,1-3H3
InChIKeyCRRDZZMEOOEODY-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.47
Rot. Bonds4

About 3-(oxolan-2-ylmethylamino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione

3-(oxolan-2-ylmethylamino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione (PubChem CID 20921711) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-(oxolan-2-ylmethylamino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(oxolan-2-ylmethylamino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
PubChem CID20921711
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name3-(oxolan-2-ylmethylamino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
SMILESCc1cc(C)c(-c2c(NCC3CCCO3)c(=O)c2=O)cc1C
InChIInChI=1S/C18H21NO3/c1-10-7-12(3)14(8-11(10)2)15-16(18(21)17(15)20)19-9-13-5-4-6-22-13/h7-8,13,19H,4-6,9H2,1-3H3
InChIKeyCRRDZZMEOOEODY-UHFFFAOYSA-N
XLogP2.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(oxolan-2-ylmethylamino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(oxolan-2-ylmethylamino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione (CID 20921711) is 3-(oxolan-2-ylmethylamino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(oxolan-2-ylmethylamino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(oxolan-2-ylmethylamino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione is Cc1cc(C)c(-c2c(NCC3CCCO3)c(=O)c2=O)cc1C.
What is the InChIKey of 3-(oxolan-2-ylmethylamino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
The InChIKey is CRRDZZMEOOEODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-10-7-12(3)14(8-11(10)2)15-16(18(21)17(15)20)19-9-13-5-4-6-22-13/h7-8,13,19H,4-6,9H2,1-3H3.
What are the key properties of 3-(oxolan-2-ylmethylamino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
3-(oxolan-2-ylmethylamino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione has a molecular weight of 299.37 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-ylmethylamino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 20921711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).