ethenyl 2-octyldecanoate

C20H38O2 — CID 88608702

IUPACethenyl 2-octyldecanoate
SMILESC=COC(=O)C(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C20H38O2/c1-4-7-9-11-13-15-17-19(20(21)22-6-3)18-16-14-12-10-8-5-2/h6,19H,3-5,7-18H2,1-2H3
InChIKeyNOXJRUORJQBDMB-UHFFFAOYSA-N
MW310.52 g/mol
LogP6.79
Rot. Bonds16

About ethenyl 2-octyldecanoate

ethenyl 2-octyldecanoate (PubChem CID 88608702) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is ethenyl 2-octyldecanoate.

Molecular Properties

Compound Nameethenyl 2-octyldecanoate
PubChem CID88608702
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Nameethenyl 2-octyldecanoate
SMILESC=COC(=O)C(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C20H38O2/c1-4-7-9-11-13-15-17-19(20(21)22-6-3)18-16-14-12-10-8-5-2/h6,19H,3-5,7-18H2,1-2H3
InChIKeyNOXJRUORJQBDMB-UHFFFAOYSA-N
XLogP6.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethenyl 2-acetyloctadecanoate
CID 140533997
ethenyl 2-ethylhexanoate;ethenyl hexanoate
CID 146382132
1-ethenoxy-1-oxohexadecane-2-sulfonic acid
CID 18366437
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
formyl 2-ethyltridecanoate
CID 174857342
methyl 2-undecyltridecanoate
CID 176610383
ethyl 2-but-3-enylheptanoate
CID 141221895
tridecyl 2-hexadecylicosanoate
CID 159510432
2-propylnonanoyl 2-propylnonanoate
CID 54359138
hexadecyl 2-hexylicosanoate
CID 87088758
undecyl 2-heptyltridecanoate
CID 174740301

Frequently Asked Questions

What is the IUPAC name of ethenyl 2-octyldecanoate?
The IUPAC name of ethenyl 2-octyldecanoate (CID 88608702) is ethenyl 2-octyldecanoate.
What is the SMILES notation for ethenyl 2-octyldecanoate?
The canonical SMILES for ethenyl 2-octyldecanoate is C=COC(=O)C(CCCCCCCC)CCCCCCCC.
What is the InChIKey of ethenyl 2-octyldecanoate?
The InChIKey is NOXJRUORJQBDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-4-7-9-11-13-15-17-19(20(21)22-6-3)18-16-14-12-10-8-5-2/h6,19H,3-5,7-18H2,1-2H3.
What are the key properties of ethenyl 2-octyldecanoate?
ethenyl 2-octyldecanoate has a molecular weight of 310.52 g/mol, XLogP of 6.79, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 2-octyldecanoate is sourced from PubChem (CID 88608702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).