icosyl 2-ethylbutanoate

C26H52O2 — CID 91709792

IUPACicosyl 2-ethylbutanoate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)C(CC)CC
InChIInChI=1S/C26H52O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-26(27)25(5-2)6-3/h25H,4-24H2,1-3H3
InChIKeyASULKFPFLGHOAW-UHFFFAOYSA-N
MW396.70 g/mol
LogP9.01
Rot. Bonds22

About icosyl 2-ethylbutanoate

icosyl 2-ethylbutanoate (PubChem CID 91709792) has the molecular formula C26H52O2 and a molecular weight of 396.70 g/mol. Its IUPAC name is icosyl 2-ethylbutanoate.

Molecular Properties

Compound Nameicosyl 2-ethylbutanoate
PubChem CID91709792
Molecular FormulaC26H52O2
Molecular Weight396.70 g/mol
Exact Mass396.40
IUPAC Nameicosyl 2-ethylbutanoate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)C(CC)CC
InChIInChI=1S/C26H52O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-26(27)25(5-2)6-3/h25H,4-24H2,1-3H3
InChIKeyASULKFPFLGHOAW-UHFFFAOYSA-N
XLogP9.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.70
LogP ≤ 59.01
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

nonadecyl 2-ethylbutanoate
CID 91709791
decyl 2-ethyldecanoate
CID 22665194
hexadecyl 2-ethyldecanoate
CID 22665192
dihexyl 2-ethylbutanedioate
CID 138539583
tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
hexadecyl 2-hexylicosanoate
CID 87088758
tetradecyl 2-butylhexanoate
CID 91318887
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
decyl 2-hexyltetradecanoate
CID 57466026

Frequently Asked Questions

What is the IUPAC name of icosyl 2-ethylbutanoate?
The IUPAC name of icosyl 2-ethylbutanoate (CID 91709792) is icosyl 2-ethylbutanoate.
What is the SMILES notation for icosyl 2-ethylbutanoate?
The canonical SMILES for icosyl 2-ethylbutanoate is CCCCCCCCCCCCCCCCCCCCOC(=O)C(CC)CC.
What is the InChIKey of icosyl 2-ethylbutanoate?
The InChIKey is ASULKFPFLGHOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-26(27)25(5-2)6-3/h25H,4-24H2,1-3H3.
What are the key properties of icosyl 2-ethylbutanoate?
icosyl 2-ethylbutanoate has a molecular weight of 396.70 g/mol, XLogP of 9.01, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for icosyl 2-ethylbutanoate is sourced from PubChem (CID 91709792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).