1-ethoxypropane;methane;methyl 2,5-dioxopyrrole-1-carboxylate;tris(1-pentyl-2,5-dihydropyrrole);1-pentylpyrrole-2,5-dione

C49H89N5O7 — CID 158726717

IUPAC1-ethoxypropane;methane;methyl 2,5-dioxopyrrole-1-carboxylate;tris(1-pentyl-2,5-dihydropyrrole);1-pentylpyrrole-2,5-dione
SMILESC.C.CCCCCN1C(=O)C=CC1=O.CCCCCN1CC=CC1.CCCCCN1CC=CC1.CCCCCN1CC=CC1.CCCOCC.COC(=O)N1C(=O)C=CC1=O
InChIInChI=1S/C9H13NO2.3C9H17N.C6H5NO4.C5H12O.2CH4/c1-2-3-4-7-10-8(11)5-6-9(10)12;3*1-2-3-4-7-10-8-5-6-9-10;1-11-6(10)7-4(8)2-3-5(7)9;1-3-5-6-4-2;;/h5-6H,2-4,7H2,1H3;3*5-6H,2-4,7-9H2,1H3;2-3H,1H3;3-5H2,1-2H3;2*1H4
InChIKeyIKPBBURTXGMSIY-UHFFFAOYSA-N
MW860.28 g/mol
LogP9.63
Rot. Bonds19

About 1-ethoxypropane;methane;methyl 2,5-dioxopyrrole-1-carboxylate;tris(1-pentyl-2,5-dihydropyrrole);1-pentylpyrrole-2,5-dione

1-ethoxypropane;methane;methyl 2,5-dioxopyrrole-1-carboxylate;tris(1-pentyl-2,5-dihydropyrrole);1-pentylpyrrole-2,5-dione (PubChem CID 158726717) has the molecular formula C49H89N5O7 and a molecular weight of 860.28 g/mol. Its IUPAC name is 1-ethoxypropane;methane;methyl 2,5-dioxopyrrole-1-carboxylate;tris(1-pentyl-2,5-dihydropyrrole);1-pentylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-ethoxypropane;methane;methyl 2,5-dioxopyrrole-1-carboxylate;tris(1-pentyl-2,5-dihydropyrrole);1-pentylpyrrole-2,5-dione
PubChem CID158726717
Molecular FormulaC49H89N5O7
Molecular Weight860.28 g/mol
Exact Mass859.68
IUPAC Name1-ethoxypropane;methane;methyl 2,5-dioxopyrrole-1-carboxylate;tris(1-pentyl-2,5-dihydropyrrole);1-pentylpyrrole-2,5-dione
SMILESC.C.CCCCCN1C(=O)C=CC1=O.CCCCCN1CC=CC1.CCCCCN1CC=CC1.CCCCCN1CC=CC1.CCCOCC.COC(=O)N1C(=O)C=CC1=O
InChIInChI=1S/C9H13NO2.3C9H17N.C6H5NO4.C5H12O.2CH4/c1-2-3-4-7-10-8(11)5-6-9(10)12;3*1-2-3-4-7-10-8-5-6-9-10;1-11-6(10)7-4(8)2-3-5(7)9;1-3-5-6-4-2;;/h5-6H,2-4,7H2,1H3;3*5-6H,2-4,7-9H2,1H3;2-3H,1H3;3-5H2,1-2H3;2*1H4
InChIKeyIKPBBURTXGMSIY-UHFFFAOYSA-N
XLogP9.63
TPSA120.01 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.28
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2,2,2-trifluoroacetamide;ethoxymethanamine;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;1-pentylpyrrole-2,5-dione
CID 158282163
1-hexadecylpyrrole-2,5-dione
CID 4526314
1-pentyl-2,5-dihydropyrrole
CID 69341797
4-(2,5-dioxopyrrol-1-yl)butanoic acid;ethoxymethanamine;methane;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 159258551
3-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-pentylpropanamide
CID 121327567
pentyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 69338003
1-[4-oxo-4-(4-pentylpiperazin-1-yl)butyl]pyrrole-2,5-dione
CID 170127694
1-butylpyrrole-2,5-dione;silane
CID 160820729
2-(2,5-dioxopyrrol-1-yl)ethyl 2-ethoxyethyl carbonate
CID 18718362
methane;1-[2-(2-methoxyethoxy)ethyl]pyrrole-2,5-dione
CID 158080299
4-(2,5-dioxopyrrol-1-yl)-N-hexylbutanamide
CID 90175962
3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-N-ethylpropanamide
CID 144940675

Frequently Asked Questions

What is the IUPAC name of 1-ethoxypropane;methane;methyl 2,5-dioxopyrrole-1-carboxylate;tris(1-pentyl-2,5-dihydropyrrole);1-pentylpyrrole-2,5-dione?
The IUPAC name of 1-ethoxypropane;methane;methyl 2,5-dioxopyrrole-1-carboxylate;tris(1-pentyl-2,5-dihydropyrrole);1-pentylpyrrole-2,5-dione (CID 158726717) is 1-ethoxypropane;methane;methyl 2,5-dioxopyrrole-1-carboxylate;tris(1-pentyl-2,5-dihydropyrrole);1-pentylpyrrole-2,5-dione.
What is the SMILES notation for 1-ethoxypropane;methane;methyl 2,5-dioxopyrrole-1-carboxylate;tris(1-pentyl-2,5-dihydropyrrole);1-pentylpyrrole-2,5-dione?
The canonical SMILES for 1-ethoxypropane;methane;methyl 2,5-dioxopyrrole-1-carboxylate;tris(1-pentyl-2,5-dihydropyrrole);1-pentylpyrrole-2,5-dione is C.C.CCCCCN1C(=O)C=CC1=O.CCCCCN1CC=CC1.CCCCCN1CC=CC1.CCCCCN1CC=CC1.CCCOCC.COC(=O)N1C(=O)C=CC1=O.
What is the InChIKey of 1-ethoxypropane;methane;methyl 2,5-dioxopyrrole-1-carboxylate;tris(1-pentyl-2,5-dihydropyrrole);1-pentylpyrrole-2,5-dione?
The InChIKey is IKPBBURTXGMSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2.3C9H17N.C6H5NO4.C5H12O.2CH4/c1-2-3-4-7-10-8(11)5-6-9(10)12;3*1-2-3-4-7-10-8-5-6-9-10;1-11-6(10)7-4(8)2-3-5(7)9;1-3-5-6-4-2;;/h5-6H,2-4,7H2,1H3;3*5-6H,2-4,7-9H2,1H3;2-3H,1H3;3-5H2,1-2H3;2*1H4.
What are the key properties of 1-ethoxypropane;methane;methyl 2,5-dioxopyrrole-1-carboxylate;tris(1-pentyl-2,5-dihydropyrrole);1-pentylpyrrole-2,5-dione?
1-ethoxypropane;methane;methyl 2,5-dioxopyrrole-1-carboxylate;tris(1-pentyl-2,5-dihydropyrrole);1-pentylpyrrole-2,5-dione has a molecular weight of 860.28 g/mol, XLogP of 9.63, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxypropane;methane;methyl 2,5-dioxopyrrole-1-carboxylate;tris(1-pentyl-2,5-dihydropyrrole);1-pentylpyrrole-2,5-dione is sourced from PubChem (CID 158726717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).