1-[2-methyl-4-(2-methyl-4-prop-2-ynoxybutan-2-yl)oxybutan-2-yl]pyrrole-2,5-dione

C17H25NO4 — CID 137402066

IUPAC1-[2-methyl-4-(2-methyl-4-prop-2-ynoxybutan-2-yl)oxybutan-2-yl]pyrrole-2,5-dione
SMILESC#CCOCCC(C)(C)OCCC(C)(C)N1C(=O)C=CC1=O
InChIInChI=1S/C17H25NO4/c1-6-11-21-12-10-17(4,5)22-13-9-16(2,3)18-14(19)7-8-15(18)20/h1,7-8H,9-13H2,2-5H3
InChIKeyIEVHARVPEZZRGA-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.92
Rot. Bonds9

About 1-[2-methyl-4-(2-methyl-4-prop-2-ynoxybutan-2-yl)oxybutan-2-yl]pyrrole-2,5-dione

1-[2-methyl-4-(2-methyl-4-prop-2-ynoxybutan-2-yl)oxybutan-2-yl]pyrrole-2,5-dione (PubChem CID 137402066) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-[2-methyl-4-(2-methyl-4-prop-2-ynoxybutan-2-yl)oxybutan-2-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-methyl-4-(2-methyl-4-prop-2-ynoxybutan-2-yl)oxybutan-2-yl]pyrrole-2,5-dione
PubChem CID137402066
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name1-[2-methyl-4-(2-methyl-4-prop-2-ynoxybutan-2-yl)oxybutan-2-yl]pyrrole-2,5-dione
SMILESC#CCOCCC(C)(C)OCCC(C)(C)N1C(=O)C=CC1=O
InChIInChI=1S/C17H25NO4/c1-6-11-21-12-10-17(4,5)22-13-9-16(2,3)18-14(19)7-8-15(18)20/h1,7-8H,9-13H2,2-5H3
InChIKeyIEVHARVPEZZRGA-UHFFFAOYSA-N
XLogP1.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-methyl-4-(2-methyl-4-prop-2-ynoxybutan-2-yl)oxybutan-2-yl]pyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-(2-methyl-4-prop-2-ynoxybutan-2-yl)oxybutan-2-yl]pyrrole-2,5-dione?
The IUPAC name of 1-[2-methyl-4-(2-methyl-4-prop-2-ynoxybutan-2-yl)oxybutan-2-yl]pyrrole-2,5-dione (CID 137402066) is 1-[2-methyl-4-(2-methyl-4-prop-2-ynoxybutan-2-yl)oxybutan-2-yl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-methyl-4-(2-methyl-4-prop-2-ynoxybutan-2-yl)oxybutan-2-yl]pyrrole-2,5-dione?
The canonical SMILES for 1-[2-methyl-4-(2-methyl-4-prop-2-ynoxybutan-2-yl)oxybutan-2-yl]pyrrole-2,5-dione is C#CCOCCC(C)(C)OCCC(C)(C)N1C(=O)C=CC1=O.
What is the InChIKey of 1-[2-methyl-4-(2-methyl-4-prop-2-ynoxybutan-2-yl)oxybutan-2-yl]pyrrole-2,5-dione?
The InChIKey is IEVHARVPEZZRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-6-11-21-12-10-17(4,5)22-13-9-16(2,3)18-14(19)7-8-15(18)20/h1,7-8H,9-13H2,2-5H3.
What are the key properties of 1-[2-methyl-4-(2-methyl-4-prop-2-ynoxybutan-2-yl)oxybutan-2-yl]pyrrole-2,5-dione?
1-[2-methyl-4-(2-methyl-4-prop-2-ynoxybutan-2-yl)oxybutan-2-yl]pyrrole-2,5-dione has a molecular weight of 307.39 g/mol, XLogP of 1.92, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-(2-methyl-4-prop-2-ynoxybutan-2-yl)oxybutan-2-yl]pyrrole-2,5-dione is sourced from PubChem (CID 137402066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).