1-[4,4-bis(3-methoxypropoxy)butyl]pyrrole-2,5-dione

C16H27NO6 — CID 59859133

IUPAC1-[4,4-bis(3-methoxypropoxy)butyl]pyrrole-2,5-dione
SMILESCOCCCOC(CCCN1C(=O)C=CC1=O)OCCCOC
InChIInChI=1S/C16H27NO6/c1-20-10-4-12-22-16(23-13-5-11-21-2)6-3-9-17-14(18)7-8-15(17)19/h7-8,16H,3-6,9-13H2,1-2H3
InChIKeyPOFUTSIDFHGSJD-UHFFFAOYSA-N
MW329.39 g/mol
LogP1.12
Rot. Bonds14

About 1-[4,4-bis(3-methoxypropoxy)butyl]pyrrole-2,5-dione

1-[4,4-bis(3-methoxypropoxy)butyl]pyrrole-2,5-dione (PubChem CID 59859133) has the molecular formula C16H27NO6 and a molecular weight of 329.39 g/mol. Its IUPAC name is 1-[4,4-bis(3-methoxypropoxy)butyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4,4-bis(3-methoxypropoxy)butyl]pyrrole-2,5-dione
PubChem CID59859133
Molecular FormulaC16H27NO6
Molecular Weight329.39 g/mol
Exact Mass329.18
IUPAC Name1-[4,4-bis(3-methoxypropoxy)butyl]pyrrole-2,5-dione
SMILESCOCCCOC(CCCN1C(=O)C=CC1=O)OCCCOC
InChIInChI=1S/C16H27NO6/c1-20-10-4-12-22-16(23-13-5-11-21-2)6-3-9-17-14(18)7-8-15(17)19/h7-8,16H,3-6,9-13H2,1-2H3
InChIKeyPOFUTSIDFHGSJD-UHFFFAOYSA-N
XLogP1.12
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[3-[3-[3-(2,5-Dioxopyrrol-1-yl)propyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]propyl]pyrrole-2,5-dione
CID 13650921
N-(4,4-diethoxybutyl)-N-ethylprop-2-enamide
CID 14008509
1-(4,4-Diethoxybutyl)-3,4-dimethylpyrrole-2,5-dione
CID 21182209
4-Maleimidobutyraldehyde diethylacetal
CID 21829818
1-[3-(Methoxymethoxy)propyl]pyrrole-2,5-dione
CID 58601514
1-[4-(Methoxymethoxy)butyl]pyrrole-2,5-dione
CID 59811752
1-[2,2-Bis(3-methoxypropoxy)ethyl]pyrrole-2,5-dione
CID 59859136
N-[4,4-bis(3-methoxypropoxy)butyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 59859140
1-(1-Ethoxyethoxymethyl)pyrrole-2,5-dione
CID 67857863
1-[1-[1-[1-(2,5-Dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]pyrrole-2,5-dione
CID 68171689
1-[3-[2-(3,3-Dibutoxypropoxy)-2-methylpropoxy]butyl]pyrrole-2,5-dione
CID 68356047
Bis[4-(2,5-dioxopyrrol-1-yl)butyl] carbonate
CID 69416940

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(3-methoxypropoxy)butyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4,4-bis(3-methoxypropoxy)butyl]pyrrole-2,5-dione (CID 59859133) is 1-[4,4-bis(3-methoxypropoxy)butyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4,4-bis(3-methoxypropoxy)butyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4,4-bis(3-methoxypropoxy)butyl]pyrrole-2,5-dione is COCCCOC(CCCN1C(=O)C=CC1=O)OCCCOC.
What is the InChIKey of 1-[4,4-bis(3-methoxypropoxy)butyl]pyrrole-2,5-dione?
The InChIKey is POFUTSIDFHGSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO6/c1-20-10-4-12-22-16(23-13-5-11-21-2)6-3-9-17-14(18)7-8-15(17)19/h7-8,16H,3-6,9-13H2,1-2H3.
What are the key properties of 1-[4,4-bis(3-methoxypropoxy)butyl]pyrrole-2,5-dione?
1-[4,4-bis(3-methoxypropoxy)butyl]pyrrole-2,5-dione has a molecular weight of 329.39 g/mol, XLogP of 1.12, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis(3-methoxypropoxy)butyl]pyrrole-2,5-dione is sourced from PubChem (CID 59859133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).