3-methyl-1-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]pyrrole-2,5-dione

C16H23NO4 — CID 144745833

IUPAC3-methyl-1-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]pyrrole-2,5-dione
SMILESC=CC(=O)C(C)(C)OCCC(C)(C)N1C(=O)C=C(C)C1=O
InChIInChI=1S/C16H23NO4/c1-7-12(18)16(5,6)21-9-8-15(3,4)17-13(19)10-11(2)14(17)20/h7,10H,1,8-9H2,2-6H3
InChIKeyRVGREAJOJNWBNY-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.02
Rot. Bonds7

About 3-methyl-1-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]pyrrole-2,5-dione

3-methyl-1-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]pyrrole-2,5-dione (PubChem CID 144745833) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-methyl-1-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]pyrrole-2,5-dione
PubChem CID144745833
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-methyl-1-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]pyrrole-2,5-dione
SMILESC=CC(=O)C(C)(C)OCCC(C)(C)N1C(=O)C=C(C)C1=O
InChIInChI=1S/C16H23NO4/c1-7-12(18)16(5,6)21-9-8-15(3,4)17-13(19)10-11(2)14(17)20/h7,10H,1,8-9H2,2-6H3
InChIKeyRVGREAJOJNWBNY-UHFFFAOYSA-N
XLogP2.02
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]pyrrole-2,5-dione (CID 144745833) is 3-methyl-1-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]pyrrole-2,5-dione is C=CC(=O)C(C)(C)OCCC(C)(C)N1C(=O)C=C(C)C1=O.
What is the InChIKey of 3-methyl-1-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]pyrrole-2,5-dione?
The InChIKey is RVGREAJOJNWBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-7-12(18)16(5,6)21-9-8-15(3,4)17-13(19)10-11(2)14(17)20/h7,10H,1,8-9H2,2-6H3.
What are the key properties of 3-methyl-1-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]pyrrole-2,5-dione?
3-methyl-1-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]pyrrole-2,5-dione has a molecular weight of 293.36 g/mol, XLogP of 2.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]pyrrole-2,5-dione is sourced from PubChem (CID 144745833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).