tridecyl 4-fluoro-2-methylundec-2-enoate

C25H47FO2 — CID 174998684

IUPACtridecyl 4-fluoro-2-methylundec-2-enoate
SMILESCCCCCCCCCCCCCOC(=O)C(C)=CC(F)CCCCCCC
InChIInChI=1S/C25H47FO2/c1-4-6-8-10-11-12-13-14-15-17-19-21-28-25(27)23(3)22-24(26)20-18-16-9-7-5-2/h22,24H,4-21H2,1-3H3
InChIKeySTZLPHBERXBHFH-UHFFFAOYSA-N
MW398.65 g/mol
LogP8.49
Rot. Bonds20

About tridecyl 4-fluoro-2-methylundec-2-enoate

tridecyl 4-fluoro-2-methylundec-2-enoate (PubChem CID 174998684) has the molecular formula C25H47FO2 and a molecular weight of 398.65 g/mol. Its IUPAC name is tridecyl 4-fluoro-2-methylundec-2-enoate.

Molecular Properties

Compound Nametridecyl 4-fluoro-2-methylundec-2-enoate
PubChem CID174998684
Molecular FormulaC25H47FO2
Molecular Weight398.65 g/mol
Exact Mass398.36
IUPAC Nametridecyl 4-fluoro-2-methylundec-2-enoate
SMILESCCCCCCCCCCCCCOC(=O)C(C)=CC(F)CCCCCCC
InChIInChI=1S/C25H47FO2/c1-4-6-8-10-11-12-13-14-15-17-19-21-28-25(27)23(3)22-24(26)20-18-16-9-7-5-2/h22,24H,4-21H2,1-3H3
InChIKeySTZLPHBERXBHFH-UHFFFAOYSA-N
XLogP8.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.65
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tridecyl 4-fluoro-2-methylundec-2-enoate?
The IUPAC name of tridecyl 4-fluoro-2-methylundec-2-enoate (CID 174998684) is tridecyl 4-fluoro-2-methylundec-2-enoate.
What is the SMILES notation for tridecyl 4-fluoro-2-methylundec-2-enoate?
The canonical SMILES for tridecyl 4-fluoro-2-methylundec-2-enoate is CCCCCCCCCCCCCOC(=O)C(C)=CC(F)CCCCCCC.
What is the InChIKey of tridecyl 4-fluoro-2-methylundec-2-enoate?
The InChIKey is STZLPHBERXBHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47FO2/c1-4-6-8-10-11-12-13-14-15-17-19-21-28-25(27)23(3)22-24(26)20-18-16-9-7-5-2/h22,24H,4-21H2,1-3H3.
What are the key properties of tridecyl 4-fluoro-2-methylundec-2-enoate?
tridecyl 4-fluoro-2-methylundec-2-enoate has a molecular weight of 398.65 g/mol, XLogP of 8.49, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl 4-fluoro-2-methylundec-2-enoate is sourced from PubChem (CID 174998684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).