ethyl 5,5-difluoro-2-methyl-4-methylidenehenicosanoate

C25H46F2O2 — CID 54316357

IUPACethyl 5,5-difluoro-2-methyl-4-methylidenehenicosanoate
SMILESC=C(CC(C)C(=O)OCC)C(F)(F)CCCCCCCCCCCCCCCC
InChIInChI=1S/C25H46F2O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(26,27)23(4)21-22(3)24(28)29-6-2/h22H,4-21H2,1-3H3
InChIKeySOLPFJUEQHRRMD-UHFFFAOYSA-N
MW416.64 g/mol
LogP8.64
Rot. Bonds20

About ethyl 5,5-difluoro-2-methyl-4-methylidenehenicosanoate

ethyl 5,5-difluoro-2-methyl-4-methylidenehenicosanoate (PubChem CID 54316357) has the molecular formula C25H46F2O2 and a molecular weight of 416.64 g/mol. Its IUPAC name is ethyl 5,5-difluoro-2-methyl-4-methylidenehenicosanoate.

Molecular Properties

Compound Nameethyl 5,5-difluoro-2-methyl-4-methylidenehenicosanoate
PubChem CID54316357
Molecular FormulaC25H46F2O2
Molecular Weight416.64 g/mol
Exact Mass416.35
IUPAC Nameethyl 5,5-difluoro-2-methyl-4-methylidenehenicosanoate
SMILESC=C(CC(C)C(=O)OCC)C(F)(F)CCCCCCCCCCCCCCCC
InChIInChI=1S/C25H46F2O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(26,27)23(4)21-22(3)24(28)29-6-2/h22H,4-21H2,1-3H3
InChIKeySOLPFJUEQHRRMD-UHFFFAOYSA-N
XLogP8.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.64
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5,5-difluoro-7-methyloct-7-enoate
CID 177849904
Ethyl 2-allylhexadecanoate
CID 14785825
Hexadecyl 2-(2,2-difluoro-3-methylidenecyclopropyl)acetate
CID 44323374
(E)-3,7-Dimethyl-6-octenyl 3,7-dimethyl-2,6-octadienoate
CID 56936011
Ethyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)-8-nonenoate
CID 12015793
Ethyl 2-(4,4,5,5,5-pentafluoropentyl)-8-nonenoate
CID 12043782
Ethyl 2-(4,4,5,5,5-pentafluoropentyl)-9-decenoate
CID 12043786
Ethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-8-nonenoate
CID 12048018
Methyl 2-(7,7,8,8,8-pentafluorooctyl)dec-9-enoate
CID 18544024
Methyl 2-(7,7,8,8,8-pentafluorooctyl)-8-nonenoate
CID 18544025
Ethyl 2-(5,5,6,6,6-pentafluorohexyl)-9-decenoate
CID 18546254
Ethyl 2-(5,5,6,6,6-pentafluorohexyl)-8-nonenoate
CID 18546257

Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-difluoro-2-methyl-4-methylidenehenicosanoate?
The IUPAC name of ethyl 5,5-difluoro-2-methyl-4-methylidenehenicosanoate (CID 54316357) is ethyl 5,5-difluoro-2-methyl-4-methylidenehenicosanoate.
What is the SMILES notation for ethyl 5,5-difluoro-2-methyl-4-methylidenehenicosanoate?
The canonical SMILES for ethyl 5,5-difluoro-2-methyl-4-methylidenehenicosanoate is C=C(CC(C)C(=O)OCC)C(F)(F)CCCCCCCCCCCCCCCC.
What is the InChIKey of ethyl 5,5-difluoro-2-methyl-4-methylidenehenicosanoate?
The InChIKey is SOLPFJUEQHRRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46F2O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(26,27)23(4)21-22(3)24(28)29-6-2/h22H,4-21H2,1-3H3.
What are the key properties of ethyl 5,5-difluoro-2-methyl-4-methylidenehenicosanoate?
ethyl 5,5-difluoro-2-methyl-4-methylidenehenicosanoate has a molecular weight of 416.64 g/mol, XLogP of 8.64, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-difluoro-2-methyl-4-methylidenehenicosanoate is sourced from PubChem (CID 54316357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).