16-methylheptadecyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

C28H49NO4 — CID 58781180

IUPAC16-methylheptadecyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCC(C)CCCCCCCCCCCCCCCOC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C28H49NO4/c1-25(2)19-15-12-10-8-6-4-3-5-7-9-11-13-18-24-33-28(32)20-16-14-17-23-29-26(30)21-22-27(29)31/h21-22,25H,3-20,23-24H2,1-2H3
InChIKeyLHQHGDWRYJOKNJ-UHFFFAOYSA-N
MW463.70 g/mol
LogP7.13
Rot. Bonds22

About 16-methylheptadecyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

16-methylheptadecyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 58781180) has the molecular formula C28H49NO4 and a molecular weight of 463.70 g/mol. Its IUPAC name is 16-methylheptadecyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Name16-methylheptadecyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID58781180
Molecular FormulaC28H49NO4
Molecular Weight463.70 g/mol
Exact Mass463.37
IUPAC Name16-methylheptadecyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCC(C)CCCCCCCCCCCCCCCOC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C28H49NO4/c1-25(2)19-15-12-10-8-6-4-3-5-7-9-11-13-18-24-33-28(32)20-16-14-17-23-29-26(30)21-22-27(29)31/h21-22,25H,3-20,23-24H2,1-2H3
InChIKeyLHQHGDWRYJOKNJ-UHFFFAOYSA-N
XLogP7.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.70
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 16-methylheptadecyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of 16-methylheptadecyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 58781180) is 16-methylheptadecyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for 16-methylheptadecyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for 16-methylheptadecyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is CC(C)CCCCCCCCCCCCCCCOC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 16-methylheptadecyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is LHQHGDWRYJOKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49NO4/c1-25(2)19-15-12-10-8-6-4-3-5-7-9-11-13-18-24-33-28(32)20-16-14-17-23-29-26(30)21-22-27(29)31/h21-22,25H,3-20,23-24H2,1-2H3.
What are the key properties of 16-methylheptadecyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
16-methylheptadecyl 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 463.70 g/mol, XLogP of 7.13, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methylheptadecyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 58781180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).