2-ethylbutyl 12-methyltridecanoate

C20H40O2 — CID 24821354

IUPAC2-ethylbutyl 12-methyltridecanoate
SMILESCCC(CC)COC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C20H40O2/c1-5-19(6-2)17-22-20(21)16-14-12-10-8-7-9-11-13-15-18(3)4/h18-19H,5-17H2,1-4H3
InChIKeyFZYKQPCIEQORAA-UHFFFAOYSA-N
MW312.54 g/mol
LogP6.52
Rot. Bonds15

About 2-ethylbutyl 12-methyltridecanoate

2-ethylbutyl 12-methyltridecanoate (PubChem CID 24821354) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is 2-ethylbutyl 12-methyltridecanoate.

Molecular Properties

Compound Name2-ethylbutyl 12-methyltridecanoate
PubChem CID24821354
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Name2-ethylbutyl 12-methyltridecanoate
SMILESCCC(CC)COC(=O)CCCCCCCCCCC(C)C
InChIInChI=1S/C20H40O2/c1-5-19(6-2)17-22-20(21)16-14-12-10-8-7-9-11-13-15-18(3)4/h18-19H,5-17H2,1-4H3
InChIKeyFZYKQPCIEQORAA-UHFFFAOYSA-N
XLogP6.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[6-[5-(2-ethylhexoxy)-5-oxopentoxy]-6-oxohexyl] 6-methylheptanoate
CID 153294113
(5-methyl-2-propylhexyl) 16-methylheptadecanoate
CID 152598986
2-ethylhexyl 5-methylhexanoate
CID 129117635
[(2S)-1-(11-methyldodecanoyloxy)-3-(12-methyltetradecanoyloxy)propan-2-yl] 14-methylhexadecanoate
CID 131810287
[(2R)-1-(13-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate
CID 131804691
[(2S)-3-(14-methylhexadecanoyloxy)-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate
CID 131776314
[(2S)-2-(11-methyldodecanoyloxy)-3-(14-methylhexadecanoyloxy)propyl] 17-methyloctadecanoate
CID 131817913
[(2S)-3-(10-methyldodecanoyloxy)-2-(14-methylhexadecanoyloxy)propyl] 17-methyloctadecanoate
CID 131818359
[(2R)-3-(15-methylhexadecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] 18-methylnonadecanoate
CID 131814310
[(2S)-2-(13-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 18-methylicosanoate
CID 131772801
[(2S)-1-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 16-methylheptadecanoate
CID 131803993
[(2R)-3-(12-methyltetradecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate
CID 131809794

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl 12-methyltridecanoate?
The IUPAC name of 2-ethylbutyl 12-methyltridecanoate (CID 24821354) is 2-ethylbutyl 12-methyltridecanoate.
What is the SMILES notation for 2-ethylbutyl 12-methyltridecanoate?
The canonical SMILES for 2-ethylbutyl 12-methyltridecanoate is CCC(CC)COC(=O)CCCCCCCCCCC(C)C.
What is the InChIKey of 2-ethylbutyl 12-methyltridecanoate?
The InChIKey is FZYKQPCIEQORAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2/c1-5-19(6-2)17-22-20(21)16-14-12-10-8-7-9-11-13-15-18(3)4/h18-19H,5-17H2,1-4H3.
What are the key properties of 2-ethylbutyl 12-methyltridecanoate?
2-ethylbutyl 12-methyltridecanoate has a molecular weight of 312.54 g/mol, XLogP of 6.52, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl 12-methyltridecanoate is sourced from PubChem (CID 24821354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).