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

C30H51NO4 — CID 67530987

IUPAC4-[(2,5-dioxopyrrol-1-yl)methyl]-1-octadecylcyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCC1(C(=O)O)CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C30H51NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-30(29(34)35)23-20-26(21-24-30)25-31-27(32)18-19-28(31)33/h18-19,26H,2-17,20-25H2,1H3,(H,34,35)
InChIKeyJJWKVCKHVBCOGI-UHFFFAOYSA-N
MW489.74 g/mol
LogP7.82
Rot. Bonds20

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

4-[(2,5-dioxopyrrol-1-yl)methyl]-1-octadecylcyclohexane-1-carboxylic acid (PubChem CID 67530987) has the molecular formula C30H51NO4 and a molecular weight of 489.74 g/mol. Its IUPAC name is 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-octadecylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2,5-dioxopyrrol-1-yl)methyl]-1-octadecylcyclohexane-1-carboxylic acid
PubChem CID67530987
Molecular FormulaC30H51NO4
Molecular Weight489.74 g/mol
Exact Mass489.38
IUPAC Name4-[(2,5-dioxopyrrol-1-yl)methyl]-1-octadecylcyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCC1(C(=O)O)CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C30H51NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-30(29(34)35)23-20-26(21-24-30)25-31-27(32)18-19-28(31)33/h18-19,26H,2-17,20-25H2,1H3,(H,34,35)
InChIKeyJJWKVCKHVBCOGI-UHFFFAOYSA-N
XLogP7.82
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.74
LogP ≤ 57.82
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-carboxylic acid?
The IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-octadecylcyclohexane-1-carboxylic acid (CID 67530987) is 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-octadecylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-octadecylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-octadecylcyclohexane-1-carboxylic acid is CCCCCCCCCCCCCCCCCCC1(C(=O)O)CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-octadecylcyclohexane-1-carboxylic acid?
The InChIKey is JJWKVCKHVBCOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-30(29(34)35)23-20-26(21-24-30)25-31-27(32)18-19-28(31)33/h18-19,26H,2-17,20-25H2,1H3,(H,34,35).
What are the key properties of 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-octadecylcyclohexane-1-carboxylic acid?
4-[(2,5-dioxopyrrol-1-yl)methyl]-1-octadecylcyclohexane-1-carboxylic acid has a molecular weight of 489.74 g/mol, XLogP of 7.82, 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-carboxylic acid is sourced from PubChem (CID 67530987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).