hexadecyl 2-ethyldecanoate

C28H56O2 — CID 22665192

IUPAChexadecyl 2-ethyldecanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(CC)CCCCCCCC
InChIInChI=1S/C28H56O2/c1-4-7-9-11-13-14-15-16-17-18-19-20-22-24-26-30-28(29)27(6-3)25-23-21-12-10-8-5-2/h27H,4-26H2,1-3H3
InChIKeyHWASFFDPFNLMSV-UHFFFAOYSA-N
MW424.75 g/mol
LogP9.79
Rot. Bonds24

About hexadecyl 2-ethyldecanoate

hexadecyl 2-ethyldecanoate (PubChem CID 22665192) has the molecular formula C28H56O2 and a molecular weight of 424.75 g/mol. Its IUPAC name is hexadecyl 2-ethyldecanoate.

Molecular Properties

Compound Namehexadecyl 2-ethyldecanoate
PubChem CID22665192
Molecular FormulaC28H56O2
Molecular Weight424.75 g/mol
Exact Mass424.43
IUPAC Namehexadecyl 2-ethyldecanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(CC)CCCCCCCC
InChIInChI=1S/C28H56O2/c1-4-7-9-11-13-14-15-16-17-18-19-20-22-24-26-30-28(29)27(6-3)25-23-21-12-10-8-5-2/h27H,4-26H2,1-3H3
InChIKeyHWASFFDPFNLMSV-UHFFFAOYSA-N
XLogP9.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.75
LogP ≤ 59.79
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

decyl 2-ethyldecanoate
CID 22665194
decyl 2-hexylpentadecanoate
CID 175318740
tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-octyltetradecanoate
CID 87368194
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
hexadecyl 2-hexylicosanoate
CID 87088758
decyl 2-hexyltetradecanoate
CID 57466026
octyl 2-butyldocosanoate
CID 174740469
dioctyl 2-ethylpentadecanedioate
CID 87116486
icosyl 2-ethylbutanoate
CID 91709792
nonadecyl 2-ethylbutanoate
CID 91709791

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-ethyldecanoate?
The IUPAC name of hexadecyl 2-ethyldecanoate (CID 22665192) is hexadecyl 2-ethyldecanoate.
What is the SMILES notation for hexadecyl 2-ethyldecanoate?
The canonical SMILES for hexadecyl 2-ethyldecanoate is CCCCCCCCCCCCCCCCOC(=O)C(CC)CCCCCCCC.
What is the InChIKey of hexadecyl 2-ethyldecanoate?
The InChIKey is HWASFFDPFNLMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O2/c1-4-7-9-11-13-14-15-16-17-18-19-20-22-24-26-30-28(29)27(6-3)25-23-21-12-10-8-5-2/h27H,4-26H2,1-3H3.
What are the key properties of hexadecyl 2-ethyldecanoate?
hexadecyl 2-ethyldecanoate has a molecular weight of 424.75 g/mol, XLogP of 9.79, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-ethyldecanoate is sourced from PubChem (CID 22665192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).