hexadecyl 4-fluoro-2-methyldodec-2-enoate

C29H55FO2 — CID 175482564

IUPAChexadecyl 4-fluoro-2-methyldodec-2-enoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(C)=CC(F)CCCCCCCC
InChIInChI=1S/C29H55FO2/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-23-25-32-29(31)27(3)26-28(30)24-22-20-11-9-7-5-2/h26,28H,4-25H2,1-3H3
InChIKeyITYLTJMITRZXOT-UHFFFAOYSA-N
MW454.76 g/mol
LogP10.05
Rot. Bonds24

About hexadecyl 4-fluoro-2-methyldodec-2-enoate

hexadecyl 4-fluoro-2-methyldodec-2-enoate (PubChem CID 175482564) has the molecular formula C29H55FO2 and a molecular weight of 454.76 g/mol. Its IUPAC name is hexadecyl 4-fluoro-2-methyldodec-2-enoate.

Molecular Properties

Compound Namehexadecyl 4-fluoro-2-methyldodec-2-enoate
PubChem CID175482564
Molecular FormulaC29H55FO2
Molecular Weight454.76 g/mol
Exact Mass454.42
IUPAC Namehexadecyl 4-fluoro-2-methyldodec-2-enoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(C)=CC(F)CCCCCCCC
InChIInChI=1S/C29H55FO2/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-23-25-32-29(31)27(3)26-28(30)24-22-20-11-9-7-5-2/h26,28H,4-25H2,1-3H3
InChIKeyITYLTJMITRZXOT-UHFFFAOYSA-N
XLogP10.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.76
LogP ≤ 510.05
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 hexadecyl 4-fluoro-2-methyldodec-2-enoate?
The IUPAC name of hexadecyl 4-fluoro-2-methyldodec-2-enoate (CID 175482564) is hexadecyl 4-fluoro-2-methyldodec-2-enoate.
What is the SMILES notation for hexadecyl 4-fluoro-2-methyldodec-2-enoate?
The canonical SMILES for hexadecyl 4-fluoro-2-methyldodec-2-enoate is CCCCCCCCCCCCCCCCOC(=O)C(C)=CC(F)CCCCCCCC.
What is the InChIKey of hexadecyl 4-fluoro-2-methyldodec-2-enoate?
The InChIKey is ITYLTJMITRZXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H55FO2/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-23-25-32-29(31)27(3)26-28(30)24-22-20-11-9-7-5-2/h26,28H,4-25H2,1-3H3.
What are the key properties of hexadecyl 4-fluoro-2-methyldodec-2-enoate?
hexadecyl 4-fluoro-2-methyldodec-2-enoate has a molecular weight of 454.76 g/mol, XLogP of 10.05, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 4-fluoro-2-methyldodec-2-enoate is sourced from PubChem (CID 175482564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).