ethyl 2-(4-dodecanoyl-1,3,5-trimethylpyrrol-2-yl)acetate

C23H39NO3 — CID 10738380

IUPACethyl 2-(4-dodecanoyl-1,3,5-trimethylpyrrol-2-yl)acetate
SMILESCCCCCCCCCCCC(=O)c1c(C)c(CC(=O)OCC)n(C)c1C
InChIInChI=1S/C23H39NO3/c1-6-8-9-10-11-12-13-14-15-16-21(25)23-18(3)20(24(5)19(23)4)17-22(26)27-7-2/h6-17H2,1-5H3
InChIKeyLSENVWGHCFTCTQ-UHFFFAOYSA-N
MW377.57 g/mol
LogP5.85
Rot. Bonds14

About ethyl 2-(4-dodecanoyl-1,3,5-trimethylpyrrol-2-yl)acetate

ethyl 2-(4-dodecanoyl-1,3,5-trimethylpyrrol-2-yl)acetate (PubChem CID 10738380) has the molecular formula C23H39NO3 and a molecular weight of 377.57 g/mol. Its IUPAC name is ethyl 2-(4-dodecanoyl-1,3,5-trimethylpyrrol-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-dodecanoyl-1,3,5-trimethylpyrrol-2-yl)acetate
PubChem CID10738380
Molecular FormulaC23H39NO3
Molecular Weight377.57 g/mol
Exact Mass377.29
IUPAC Nameethyl 2-(4-dodecanoyl-1,3,5-trimethylpyrrol-2-yl)acetate
SMILESCCCCCCCCCCCC(=O)c1c(C)c(CC(=O)OCC)n(C)c1C
InChIInChI=1S/C23H39NO3/c1-6-8-9-10-11-12-13-14-15-16-21(25)23-18(3)20(24(5)19(23)4)17-22(26)27-7-2/h6-17H2,1-5H3
InChIKeyLSENVWGHCFTCTQ-UHFFFAOYSA-N
XLogP5.85
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.57
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(1-methyl-3-octadecanoylindol-2-yl)acetate
CID 10743452
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl undecanoate
CID 12327
ethyl decanoate;methanol
CID 161391102
dichloromethane;ethyl nonanoate;methanol
CID 87514149
sodium;ethyl octadecanoate;hydride
CID 174731148
ethyl 4-[2-[cyclopropyl(octanoyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 46130264
ethyl hexanoate;rhodium
CID 87383837
ethyl hexanoate;tungsten
CID 175314088
ethyl hexanoate;mercury
CID 174624991

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-dodecanoyl-1,3,5-trimethylpyrrol-2-yl)acetate?
The IUPAC name of ethyl 2-(4-dodecanoyl-1,3,5-trimethylpyrrol-2-yl)acetate (CID 10738380) is ethyl 2-(4-dodecanoyl-1,3,5-trimethylpyrrol-2-yl)acetate.
What is the SMILES notation for ethyl 2-(4-dodecanoyl-1,3,5-trimethylpyrrol-2-yl)acetate?
The canonical SMILES for ethyl 2-(4-dodecanoyl-1,3,5-trimethylpyrrol-2-yl)acetate is CCCCCCCCCCCC(=O)c1c(C)c(CC(=O)OCC)n(C)c1C.
What is the InChIKey of ethyl 2-(4-dodecanoyl-1,3,5-trimethylpyrrol-2-yl)acetate?
The InChIKey is LSENVWGHCFTCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO3/c1-6-8-9-10-11-12-13-14-15-16-21(25)23-18(3)20(24(5)19(23)4)17-22(26)27-7-2/h6-17H2,1-5H3.
What are the key properties of ethyl 2-(4-dodecanoyl-1,3,5-trimethylpyrrol-2-yl)acetate?
ethyl 2-(4-dodecanoyl-1,3,5-trimethylpyrrol-2-yl)acetate has a molecular weight of 377.57 g/mol, XLogP of 5.85, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-dodecanoyl-1,3,5-trimethylpyrrol-2-yl)acetate is sourced from PubChem (CID 10738380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).