octyl 3-fluoro-2-methylhexadec-2-enoate

C25H47FO2 — CID 175004471

IUPACoctyl 3-fluoro-2-methylhexadec-2-enoate
SMILESCCCCCCCCCCCCCC(F)=C(C)C(=O)OCCCCCCCC
InChIInChI=1S/C25H47FO2/c1-4-6-8-10-12-13-14-15-16-17-19-21-24(26)23(3)25(27)28-22-20-18-11-9-7-5-2/h4-22H2,1-3H3
InChIKeyDMXAYTZKODOANX-UHFFFAOYSA-N
MW398.65 g/mol
LogP8.83
Rot. Bonds20

About octyl 3-fluoro-2-methylhexadec-2-enoate

octyl 3-fluoro-2-methylhexadec-2-enoate (PubChem CID 175004471) has the molecular formula C25H47FO2 and a molecular weight of 398.65 g/mol. Its IUPAC name is octyl 3-fluoro-2-methylhexadec-2-enoate.

Molecular Properties

Compound Nameoctyl 3-fluoro-2-methylhexadec-2-enoate
PubChem CID175004471
Molecular FormulaC25H47FO2
Molecular Weight398.65 g/mol
Exact Mass398.36
IUPAC Nameoctyl 3-fluoro-2-methylhexadec-2-enoate
SMILESCCCCCCCCCCCCCC(F)=C(C)C(=O)OCCCCCCCC
InChIInChI=1S/C25H47FO2/c1-4-6-8-10-12-13-14-15-16-17-19-21-24(26)23(3)25(27)28-22-20-18-11-9-7-5-2/h4-22H2,1-3H3
InChIKeyDMXAYTZKODOANX-UHFFFAOYSA-N
XLogP8.83
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 ≤ 58.83
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 octyl 3-fluoro-2-methylhexadec-2-enoate?
The IUPAC name of octyl 3-fluoro-2-methylhexadec-2-enoate (CID 175004471) is octyl 3-fluoro-2-methylhexadec-2-enoate.
What is the SMILES notation for octyl 3-fluoro-2-methylhexadec-2-enoate?
The canonical SMILES for octyl 3-fluoro-2-methylhexadec-2-enoate is CCCCCCCCCCCCCC(F)=C(C)C(=O)OCCCCCCCC.
What is the InChIKey of octyl 3-fluoro-2-methylhexadec-2-enoate?
The InChIKey is DMXAYTZKODOANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47FO2/c1-4-6-8-10-12-13-14-15-16-17-19-21-24(26)23(3)25(27)28-22-20-18-11-9-7-5-2/h4-22H2,1-3H3.
What are the key properties of octyl 3-fluoro-2-methylhexadec-2-enoate?
octyl 3-fluoro-2-methylhexadec-2-enoate has a molecular weight of 398.65 g/mol, XLogP of 8.83, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-fluoro-2-methylhexadec-2-enoate is sourced from PubChem (CID 175004471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).