4-[(2,5-dioxopyrrol-1-yl)methyl]-1-octadecylcyclohexane-1-carboxamide

C30H52N2O3 — CID 67531377

IUPAC4-[(2,5-dioxopyrrol-1-yl)methyl]-1-octadecylcyclohexane-1-carboxamide
SMILESCCCCCCCCCCCCCCCCCCC1(C(N)=O)CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C30H52N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-30(29(31)35)23-20-26(21-24-30)25-32-27(33)18-19-28(32)34/h18-19,26H,2-17,20-25H2,1H3,(H2,31,35)
InChIKeyJGKCUHNQCMMGMB-UHFFFAOYSA-N
MW488.76 g/mol
LogP7.22
Rot. Bonds20

About 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-octadecylcyclohexane-1-carboxamide

4-[(2,5-dioxopyrrol-1-yl)methyl]-1-octadecylcyclohexane-1-carboxamide (PubChem CID 67531377) has the molecular formula C30H52N2O3 and a molecular weight of 488.76 g/mol. Its IUPAC name is 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-octadecylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(2,5-dioxopyrrol-1-yl)methyl]-1-octadecylcyclohexane-1-carboxamide
PubChem CID67531377
Molecular FormulaC30H52N2O3
Molecular Weight488.76 g/mol
Exact Mass488.40
IUPAC Name4-[(2,5-dioxopyrrol-1-yl)methyl]-1-octadecylcyclohexane-1-carboxamide
SMILESCCCCCCCCCCCCCCCCCCC1(C(N)=O)CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C30H52N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-30(29(31)35)23-20-26(21-24-30)25-32-27(33)18-19-28(32)34/h18-19,26H,2-17,20-25H2,1H3,(H2,31,35)
InChIKeyJGKCUHNQCMMGMB-UHFFFAOYSA-N
XLogP7.22
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.76
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-octadecylcyclohexane-1-carboxamide?
The IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-octadecylcyclohexane-1-carboxamide (CID 67531377) is 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-octadecylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-octadecylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-octadecylcyclohexane-1-carboxamide is CCCCCCCCCCCCCCCCCCC1(C(N)=O)CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-octadecylcyclohexane-1-carboxamide?
The InChIKey is JGKCUHNQCMMGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-30(29(31)35)23-20-26(21-24-30)25-32-27(33)18-19-28(32)34/h18-19,26H,2-17,20-25H2,1H3,(H2,31,35).
What are the key properties of 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-octadecylcyclohexane-1-carboxamide?
4-[(2,5-dioxopyrrol-1-yl)methyl]-1-octadecylcyclohexane-1-carboxamide has a molecular weight of 488.76 g/mol, XLogP of 7.22, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-octadecylcyclohexane-1-carboxamide is sourced from PubChem (CID 67531377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).