ethyl 6,6-difluoro-5-methylidenedocosanoate

C25H46F2O2 — CID 57194741

IUPACethyl 6,6-difluoro-5-methylidenedocosanoate
SMILESC=C(CCCC(=O)OCC)C(F)(F)CCCCCCCCCCCCCCCC
InChIInChI=1S/C25H46F2O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25(26,27)23(3)20-19-21-24(28)29-5-2/h3-22H2,1-2H3
InChIKeyDPJVNXSXNRTKAO-UHFFFAOYSA-N
MW416.64 g/mol
LogP8.78
Rot. Bonds21

About ethyl 6,6-difluoro-5-methylidenedocosanoate

ethyl 6,6-difluoro-5-methylidenedocosanoate (PubChem CID 57194741) has the molecular formula C25H46F2O2 and a molecular weight of 416.64 g/mol. Its IUPAC name is ethyl 6,6-difluoro-5-methylidenedocosanoate.

Molecular Properties

Compound Nameethyl 6,6-difluoro-5-methylidenedocosanoate
PubChem CID57194741
Molecular FormulaC25H46F2O2
Molecular Weight416.64 g/mol
Exact Mass416.35
IUPAC Nameethyl 6,6-difluoro-5-methylidenedocosanoate
SMILESC=C(CCCC(=O)OCC)C(F)(F)CCCCCCCCCCCCCCCC
InChIInChI=1S/C25H46F2O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25(26,27)23(3)20-19-21-24(28)29-5-2/h3-22H2,1-2H3
InChIKeyDPJVNXSXNRTKAO-UHFFFAOYSA-N
XLogP8.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.64
LogP ≤ 58.78
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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Frequently Asked Questions

What is the IUPAC name of ethyl 6,6-difluoro-5-methylidenedocosanoate?
The IUPAC name of ethyl 6,6-difluoro-5-methylidenedocosanoate (CID 57194741) is ethyl 6,6-difluoro-5-methylidenedocosanoate.
What is the SMILES notation for ethyl 6,6-difluoro-5-methylidenedocosanoate?
The canonical SMILES for ethyl 6,6-difluoro-5-methylidenedocosanoate is C=C(CCCC(=O)OCC)C(F)(F)CCCCCCCCCCCCCCCC.
What is the InChIKey of ethyl 6,6-difluoro-5-methylidenedocosanoate?
The InChIKey is DPJVNXSXNRTKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46F2O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25(26,27)23(3)20-19-21-24(28)29-5-2/h3-22H2,1-2H3.
What are the key properties of ethyl 6,6-difluoro-5-methylidenedocosanoate?
ethyl 6,6-difluoro-5-methylidenedocosanoate has a molecular weight of 416.64 g/mol, XLogP of 8.78, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,6-difluoro-5-methylidenedocosanoate is sourced from PubChem (CID 57194741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).