1-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]pyrrole-2,5-dione

C15H21NO3 — CID 91346844

IUPAC1-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]pyrrole-2,5-dione
SMILESC#CCC(C)(C)OCCC(C)(C)N1C(=O)C=CC1=O
InChIInChI=1S/C15H21NO3/c1-6-9-15(4,5)19-11-10-14(2,3)16-12(17)7-8-13(16)18/h1,7-8H,9-11H2,2-5H3
InChIKeyMRSZULKKURLTLT-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.90
Rot. Bonds6

About 1-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]pyrrole-2,5-dione

1-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]pyrrole-2,5-dione (PubChem CID 91346844) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]pyrrole-2,5-dione
PubChem CID91346844
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name1-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]pyrrole-2,5-dione
SMILESC#CCC(C)(C)OCCC(C)(C)N1C(=O)C=CC1=O
InChIInChI=1S/C15H21NO3/c1-6-9-15(4,5)19-11-10-14(2,3)16-12(17)7-8-13(16)18/h1,7-8H,9-11H2,2-5H3
InChIKeyMRSZULKKURLTLT-UHFFFAOYSA-N
XLogP1.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-Methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]pyrrole-2,5-dione
CID 68171969
1-(4-Methoxy-2-methylbutan-2-yl)pyrrole-2,5-dione
CID 123937988
1-(4-Ethoxy-2-methylbutan-2-yl)pyrrole-2,5-dione
CID 131992519
1-[2-Methyl-4-(2-methyl-4-prop-2-ynoxybutan-2-yl)oxybutan-2-yl]pyrrole-2,5-dione
CID 137402066
Ethane;1-[2-methyl-4-(2-methyl-4-prop-2-ynoxybutan-2-yl)oxybutan-2-yl]pyrrole-2,5-dione
CID 142513543
1-[2-Methyl-4-(2-methylhex-5-yn-2-yloxy)butan-2-yl]pyrrole-2,5-dione
CID 144960917
1-[2-Methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]pyrrole-2,5-dione
CID 156203129
Ethane;1-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]pyrrole-2,5-dione
CID 169195750
Ethane;1-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]pyrrole-2,5-dione
CID 169243810
1-[2,2-Dimethyl-3-(2-methylbut-3-yn-2-yloxy)propyl]pyrrole-2,5-dione
CID 169983975
1-[4-(2,4-Dimethylpentan-2-yloxy)-2-methylbutan-2-yl]pyrrole-2,5-dione
CID 170150176
1-[2-Methyl-4-(3-methylpentan-3-yloxy)butan-2-yl]pyrrole-2,5-dione
CID 174339817

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]pyrrole-2,5-dione?
The IUPAC name of 1-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]pyrrole-2,5-dione (CID 91346844) is 1-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]pyrrole-2,5-dione?
The canonical SMILES for 1-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]pyrrole-2,5-dione is C#CCC(C)(C)OCCC(C)(C)N1C(=O)C=CC1=O.
What is the InChIKey of 1-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]pyrrole-2,5-dione?
The InChIKey is MRSZULKKURLTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-6-9-15(4,5)19-11-10-14(2,3)16-12(17)7-8-13(16)18/h1,7-8H,9-11H2,2-5H3.
What are the key properties of 1-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]pyrrole-2,5-dione?
1-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]pyrrole-2,5-dione has a molecular weight of 263.34 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]pyrrole-2,5-dione is sourced from PubChem (CID 91346844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).