3-(2-cyclopropylidene-5-oxopyrrol-1-yl)-N-(8-hydroxyoctyl)propanamide;3-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)propanamide;ethane;3-methylbutane-1,3-diol

C37H64N4O8 — CID 176561314

About 3-(2-cyclopropylidene-5-oxopyrrol-1-yl)-N-(8-hydroxyoctyl)propanamide;3-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)propanamide;ethane;3-methylbutane-1,3-diol

3-(2-cyclopropylidene-5-oxopyrrol-1-yl)-N-(8-hydroxyoctyl)propanamide;3-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)propanamide;ethane;3-methylbutane-1,3-diol (PubChem CID 176561314) has the molecular formula C37H64N4O8 and a molecular weight of 692.94 g/mol. Its IUPAC name is 3-(2-cyclopropylidene-5-oxopyrrol-1-yl)-N-(8-hydroxyoctyl)propanamide;3-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)propanamide;ethane;3-methylbutane-1,3-diol.

Molecular Properties

• Compound Name: 3-(2-cyclopropylidene-5-oxopyrrol-1-yl)-N-(8-hydroxyoctyl)propanamide;3-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)propanamide;ethane;3-methylbutane-1,3-diol
• PubChem CID: 176561314
• Molecular Formula: C37H64N4O8
• Molecular Weight: 692.94 g/mol
• Exact Mass: 692.47
• IUPAC Name: 3-(2-cyclopropylidene-5-oxopyrrol-1-yl)-N-(8-hydroxyoctyl)propanamide;3-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)propanamide;ethane;3-methylbutane-1,3-diol
• SMILES: CC.CC(C)(O)CCO.CC(C)CCNC(=O)CCN1C(=O)C=CC1=O.O=C(CCN1C(=O)C=CC1=C1CC1)NCCCCCCCCO
• InChI: InChI=1S/C18H28N2O3.C12H18N2O3.C5H12O2.C2H6/c21-14-6-4-2-1-3-5-12-19-17(22)11-13-20-16(15-7-8-15)9-10-18(20)23;1-9(2)5-7-13-10(15)6-8-14-11(16)3-4-12(14)17;1-5(2,7)3-4-6;1-2/h9-10,21H,1-8,11-14H2,(H,19,22);3-4,9H,5-8H2,1-2H3,(H,13,15);6-7H,3-4H2,1-2H3;1-2H3
• InChIKey: REHFOYYZGFREAE-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 176.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.94
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropylidene-5-oxopyrrol-1-yl)-N-(8-hydroxyoctyl)propanamide;3-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)propanamide;ethane;3-methylbutane-1,3-diol?

The IUPAC name of 3-(2-cyclopropylidene-5-oxopyrrol-1-yl)-N-(8-hydroxyoctyl)propanamide;3-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)propanamide;ethane;3-methylbutane-1,3-diol (CID 176561314) is 3-(2-cyclopropylidene-5-oxopyrrol-1-yl)-N-(8-hydroxyoctyl)propanamide;3-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)propanamide;ethane;3-methylbutane-1,3-diol.

What is the SMILES notation for 3-(2-cyclopropylidene-5-oxopyrrol-1-yl)-N-(8-hydroxyoctyl)propanamide;3-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)propanamide;ethane;3-methylbutane-1,3-diol?

The canonical SMILES for 3-(2-cyclopropylidene-5-oxopyrrol-1-yl)-N-(8-hydroxyoctyl)propanamide;3-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)propanamide;ethane;3-methylbutane-1,3-diol is CC.CC(C)(O)CCO.CC(C)CCNC(=O)CCN1C(=O)C=CC1=O.O=C(CCN1C(=O)C=CC1=C1CC1)NCCCCCCCCO.

What is the InChIKey of 3-(2-cyclopropylidene-5-oxopyrrol-1-yl)-N-(8-hydroxyoctyl)propanamide;3-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)propanamide;ethane;3-methylbutane-1,3-diol?

The InChIKey is REHFOYYZGFREAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3.C12H18N2O3.C5H12O2.C2H6/c21-14-6-4-2-1-3-5-12-19-17(22)11-13-20-16(15-7-8-15)9-10-18(20)23;1-9(2)5-7-13-10(15)6-8-14-11(16)3-4-12(14)17;1-5(2,7)3-4-6;1-2/h9-10,21H,1-8,11-14H2,(H,19,22);3-4,9H,5-8H2,1-2H3,(H,13,15);6-7H,3-4H2,1-2H3;1-2H3.

What are the key properties of 3-(2-cyclopropylidene-5-oxopyrrol-1-yl)-N-(8-hydroxyoctyl)propanamide;3-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)propanamide;ethane;3-methylbutane-1,3-diol?

3-(2-cyclopropylidene-5-oxopyrrol-1-yl)-N-(8-hydroxyoctyl)propanamide;3-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)propanamide;ethane;3-methylbutane-1,3-diol has a molecular weight of 692.94 g/mol, XLogP of 3.90, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-cyclopropylidene-5-oxopyrrol-1-yl)-N-(8-hydroxyoctyl)propanamide;3-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)propanamide;ethane;3-methylbutane-1,3-diol is sourced from PubChem (CID 176561314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).