ethyl 2-ethyldocosanoate

C26H52O2 — CID 175304380

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

About ethyl 2-ethyldocosanoate

ethyl 2-ethyldocosanoate (PubChem CID 175304380) has the molecular formula C26H52O2 and a molecular weight of 396.70 g/mol. Its IUPAC name is ethyl 2-ethyldocosanoate.

Molecular Properties

Compound Nameethyl 2-ethyldocosanoate
PubChem CID175304380
Molecular FormulaC26H52O2
Molecular Weight396.70 g/mol
Exact Mass396.40
IUPAC Nameethyl 2-ethyldocosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(CC)C(=O)OCC
InChIInChI=1S/C26H52O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(5-2)26(27)28-6-3/h25H,4-24H2,1-3H3
InChIKeyDFPUCCABHLAULT-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

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decyl 2-ethyldecanoate
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hexadecyl 2-ethyldecanoate
CID 22665192
carbonic acid;ethyl 2-ethylhexanoate
CID 175024500
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ethyl 2-ethyloctadecaneperoxoate
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2-methylpropyl 2-ethylnonanoate
CID 175297252
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CID 57193425
diethyl 2-octylbutanedioate
CID 15054026
2-heptylundecyl 2-ethylhexanoate
CID 88536856
2-pentylundecyl 2-ethylhexanoate
CID 11462797

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyldocosanoate?
The IUPAC name of ethyl 2-ethyldocosanoate (CID 175304380) is ethyl 2-ethyldocosanoate.
What is the SMILES notation for ethyl 2-ethyldocosanoate?
The canonical SMILES for ethyl 2-ethyldocosanoate is CCCCCCCCCCCCCCCCCCCCC(CC)C(=O)OCC.
What is the InChIKey of ethyl 2-ethyldocosanoate?
The InChIKey is DFPUCCABHLAULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(5-2)26(27)28-6-3/h25H,4-24H2,1-3H3.
What are the key properties of ethyl 2-ethyldocosanoate?
ethyl 2-ethyldocosanoate 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 ethyl 2-ethyldocosanoate is sourced from PubChem (CID 175304380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).