tetradecyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

C24H41NO4 — CID 70973165

IUPACtetradecyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCCCCCCCCCCCCCCOC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C24H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-16-21-29-24(28)17-14-13-15-20-25-22(26)18-19-23(25)27/h18-19H,2-17,20-21H2,1H3
InChIKeyYSVLEJPVCKPHTN-UHFFFAOYSA-N
MW407.60 g/mol
LogP5.72
Rot. Bonds19

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

tetradecyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 70973165) has the molecular formula C24H41NO4 and a molecular weight of 407.60 g/mol. Its IUPAC name is tetradecyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Nametetradecyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID70973165
Molecular FormulaC24H41NO4
Molecular Weight407.60 g/mol
Exact Mass407.30
IUPAC Nametetradecyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCCCCCCCCCCCCCCOC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C24H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-16-21-29-24(28)17-14-13-15-20-25-22(26)18-19-23(25)27/h18-19H,2-17,20-21H2,1H3
InChIKeyYSVLEJPVCKPHTN-UHFFFAOYSA-N
XLogP5.72
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 55.72
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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Related Compounds

12-Maleimido-dodecanoic Acid
CID 15256755
Methyl 11-[(2-ethoxy-2-oxoethyl)-prop-2-enoylamino]undecanoate
CID 59029690
Methyl 16-[(2-ethoxy-2-oxoethyl)-prop-2-enoylamino]hexadecanoate
CID 59029722
N-myristoyloxymethylmaleimide
CID 129727658
Ethyl 10-[bis(prop-2-enyl)amino]-10-oxodecanoate
CID 138969425
1H-Pyrrole-1-hexanoic acid, 2,5-dihydro-2,5-dioxo-, methyl ester
CID 11195463
18-Maleimidooctadecanoic acid
CID 15232944
20-Maleimidoeicosanoic acid
CID 18958346
22-Maleimidodocosanoic acid
CID 18958348
(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl dodecanoate
CID 20459704
10-[6-(2,5-Dioxopyrrol-1-yl)hexanoyloxy]decyl 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoate
CID 20681110
ethyl 7-[N-(4-acetoxynonyl)-acrylamido]heptanoate
CID 21503957

Frequently Asked Questions

What is the IUPAC name of tetradecyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of tetradecyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 70973165) is tetradecyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for tetradecyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for tetradecyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is CCCCCCCCCCCCCCOC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of tetradecyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is YSVLEJPVCKPHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-16-21-29-24(28)17-14-13-15-20-25-22(26)18-19-23(25)27/h18-19H,2-17,20-21H2,1H3.
What are the key properties of tetradecyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
tetradecyl 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 407.60 g/mol, XLogP of 5.72, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 70973165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).