hexadecanoyl 3-formylindole-1-carboperoxoate

C26H37NO5 — CID 175399392

IUPAChexadecanoyl 3-formylindole-1-carboperoxoate
SMILESCCCCCCCCCCCCCCCC(=O)OOC(=O)n1cc(C=O)c2ccccc21
InChIInChI=1S/C26H37NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-25(29)31-32-26(30)27-20-22(21-28)23-17-15-16-18-24(23)27/h15-18,20-21H,2-14,19H2,1H3
InChIKeyHOOZBRFSPPOGEF-UHFFFAOYSA-N
MW443.58 g/mol
LogP7.38
Rot. Bonds15

About hexadecanoyl 3-formylindole-1-carboperoxoate

hexadecanoyl 3-formylindole-1-carboperoxoate (PubChem CID 175399392) has the molecular formula C26H37NO5 and a molecular weight of 443.58 g/mol. Its IUPAC name is hexadecanoyl 3-formylindole-1-carboperoxoate.

Molecular Properties

Compound Namehexadecanoyl 3-formylindole-1-carboperoxoate
PubChem CID175399392
Molecular FormulaC26H37NO5
Molecular Weight443.58 g/mol
Exact Mass443.27
IUPAC Namehexadecanoyl 3-formylindole-1-carboperoxoate
SMILESCCCCCCCCCCCCCCCC(=O)OOC(=O)n1cc(C=O)c2ccccc21
InChIInChI=1S/C26H37NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-25(29)31-32-26(30)27-20-22(21-28)23-17-15-16-18-24(23)27/h15-18,20-21H,2-14,19H2,1H3
InChIKeyHOOZBRFSPPOGEF-UHFFFAOYSA-N
XLogP7.38
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.58
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-formylindole-1-carboxylate
CID 2764519
N-butyl-3-formylindole-1-carboxamide
CID 165356869
(3-hydroxyindol-1-yl) octadecanoate
CID 67190886
1-(3-methylbutanoyl)indole-3-carbaldehyde
CID 82115500
tert-butyl 3-(butanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(heptanoyloxymethyl)indole-1-carboxylate;tert-butyl 3-(pentanoyloxymethyl)indole-1-carboxylate;bis(tert-butyl 3-(propanoyloxymethyl)indole-1-carboxylate)
CID 159759626
[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl 3-[2-(dimethylamino)-1,1-dihydroxyethyl]indole-1-carboxylate
CID 167471725
(9-oxoacridin-10-yl) hexanoate
CID 154249788
[3-(hydroxymethyl)indol-1-yl]methyl octanoate
CID 171593267
butanoyl octaneperoxoate
CID 155389347
heptanoyl octaneperoxoate
CID 142686679
heptadecanoyl heptadecaneperoxoate
CID 53438513
octanoyl tridecaneperoxoate
CID 141014591

Frequently Asked Questions

What is the IUPAC name of hexadecanoyl 3-formylindole-1-carboperoxoate?
The IUPAC name of hexadecanoyl 3-formylindole-1-carboperoxoate (CID 175399392) is hexadecanoyl 3-formylindole-1-carboperoxoate.
What is the SMILES notation for hexadecanoyl 3-formylindole-1-carboperoxoate?
The canonical SMILES for hexadecanoyl 3-formylindole-1-carboperoxoate is CCCCCCCCCCCCCCCC(=O)OOC(=O)n1cc(C=O)c2ccccc21.
What is the InChIKey of hexadecanoyl 3-formylindole-1-carboperoxoate?
The InChIKey is HOOZBRFSPPOGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-25(29)31-32-26(30)27-20-22(21-28)23-17-15-16-18-24(23)27/h15-18,20-21H,2-14,19H2,1H3.
What are the key properties of hexadecanoyl 3-formylindole-1-carboperoxoate?
hexadecanoyl 3-formylindole-1-carboperoxoate has a molecular weight of 443.58 g/mol, XLogP of 7.38, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecanoyl 3-formylindole-1-carboperoxoate is sourced from PubChem (CID 175399392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).