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

C21H37NO4 — CID 142513543

IUPACethane;1-[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.CC.CC
InChIInChI=1S/C17H25NO4.2C2H6/c1-6-11-21-12-10-17(4,5)22-13-9-16(2,3)18-14(19)7-8-15(18)20;2*1-2/h1,7-8H,9-13H2,2-5H3;2*1-2H3
InChIKeyZARAGZHORXCZMM-UHFFFAOYSA-N
MW367.53 g/mol
LogP3.97
Rot. Bonds9

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

ethane;1-[2-methyl-4-(2-methyl-4-prop-2-ynoxybutan-2-yl)oxybutan-2-yl]pyrrole-2,5-dione (PubChem CID 142513543) has the molecular formula C21H37NO4 and a molecular weight of 367.53 g/mol. Its IUPAC name is ethane;1-[2-methyl-4-(2-methyl-4-prop-2-ynoxybutan-2-yl)oxybutan-2-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Nameethane;1-[2-methyl-4-(2-methyl-4-prop-2-ynoxybutan-2-yl)oxybutan-2-yl]pyrrole-2,5-dione
PubChem CID142513543
Molecular FormulaC21H37NO4
Molecular Weight367.53 g/mol
Exact Mass367.27
IUPAC Nameethane;1-[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.CC.CC
InChIInChI=1S/C17H25NO4.2C2H6/c1-6-11-21-12-10-17(4,5)22-13-9-16(2,3)18-14(19)7-8-15(18)20;2*1-2/h1,7-8H,9-13H2,2-5H3;2*1-2H3
InChIKeyZARAGZHORXCZMM-UHFFFAOYSA-N
XLogP3.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.53
LogP ≤ 53.97
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'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-methyl-4-(2-methyl-4-prop-2-ynoxybutan-2-yl)oxybutan-2-yl]pyrrole-2,5-dione?
The IUPAC name of ethane;1-[2-methyl-4-(2-methyl-4-prop-2-ynoxybutan-2-yl)oxybutan-2-yl]pyrrole-2,5-dione (CID 142513543) is ethane;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 ethane;1-[2-methyl-4-(2-methyl-4-prop-2-ynoxybutan-2-yl)oxybutan-2-yl]pyrrole-2,5-dione?
The canonical SMILES for ethane;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.CC.CC.
What is the InChIKey of ethane;1-[2-methyl-4-(2-methyl-4-prop-2-ynoxybutan-2-yl)oxybutan-2-yl]pyrrole-2,5-dione?
The InChIKey is ZARAGZHORXCZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4.2C2H6/c1-6-11-21-12-10-17(4,5)22-13-9-16(2,3)18-14(19)7-8-15(18)20;2*1-2/h1,7-8H,9-13H2,2-5H3;2*1-2H3.
What are the key properties of ethane;1-[2-methyl-4-(2-methyl-4-prop-2-ynoxybutan-2-yl)oxybutan-2-yl]pyrrole-2,5-dione?
ethane;1-[2-methyl-4-(2-methyl-4-prop-2-ynoxybutan-2-yl)oxybutan-2-yl]pyrrole-2,5-dione has a molecular weight of 367.53 g/mol, XLogP of 3.97, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[2-methyl-4-(2-methyl-4-prop-2-ynoxybutan-2-yl)oxybutan-2-yl]pyrrole-2,5-dione is sourced from PubChem (CID 142513543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).