hexadecyl 2-(6-ethenylnaphthalen-2-yl)-3,3-difluoropropanoate

C31H44F2O2 — CID 21412629

IUPAChexadecyl 2-(6-ethenylnaphthalen-2-yl)-3,3-difluoropropanoate
SMILESC=Cc1ccc2cc(C(C(=O)OCCCCCCCCCCCCCCCC)C(F)F)ccc2c1
InChIInChI=1S/C31H44F2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-35-31(34)29(30(32)33)28-21-20-26-23-25(4-2)18-19-27(26)24-28/h4,18-21,23-24,29-30H,2-3,5-17,22H2,1H3
InChIKeySAACDXCOMOQMJI-UHFFFAOYSA-N
MW486.69 g/mol
LogP9.86
Rot. Bonds19

About hexadecyl 2-(6-ethenylnaphthalen-2-yl)-3,3-difluoropropanoate

hexadecyl 2-(6-ethenylnaphthalen-2-yl)-3,3-difluoropropanoate (PubChem CID 21412629) has the molecular formula C31H44F2O2 and a molecular weight of 486.69 g/mol. Its IUPAC name is hexadecyl 2-(6-ethenylnaphthalen-2-yl)-3,3-difluoropropanoate.

Molecular Properties

Compound Namehexadecyl 2-(6-ethenylnaphthalen-2-yl)-3,3-difluoropropanoate
PubChem CID21412629
Molecular FormulaC31H44F2O2
Molecular Weight486.69 g/mol
Exact Mass486.33
IUPAC Namehexadecyl 2-(6-ethenylnaphthalen-2-yl)-3,3-difluoropropanoate
SMILESC=Cc1ccc2cc(C(C(=O)OCCCCCCCCCCCCCCCC)C(F)F)ccc2c1
InChIInChI=1S/C31H44F2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-35-31(34)29(30(32)33)28-21-20-26-23-25(4-2)18-19-27(26)24-28/h4,18-21,23-24,29-30H,2-3,5-17,22H2,1H3
InChIKeySAACDXCOMOQMJI-UHFFFAOYSA-N
XLogP9.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.69
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-(6-ethenylnaphthalen-2-yl)-3,3-difluoropropanoate?
The IUPAC name of hexadecyl 2-(6-ethenylnaphthalen-2-yl)-3,3-difluoropropanoate (CID 21412629) is hexadecyl 2-(6-ethenylnaphthalen-2-yl)-3,3-difluoropropanoate.
What is the SMILES notation for hexadecyl 2-(6-ethenylnaphthalen-2-yl)-3,3-difluoropropanoate?
The canonical SMILES for hexadecyl 2-(6-ethenylnaphthalen-2-yl)-3,3-difluoropropanoate is C=Cc1ccc2cc(C(C(=O)OCCCCCCCCCCCCCCCC)C(F)F)ccc2c1.
What is the InChIKey of hexadecyl 2-(6-ethenylnaphthalen-2-yl)-3,3-difluoropropanoate?
The InChIKey is SAACDXCOMOQMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44F2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-35-31(34)29(30(32)33)28-21-20-26-23-25(4-2)18-19-27(26)24-28/h4,18-21,23-24,29-30H,2-3,5-17,22H2,1H3.
What are the key properties of hexadecyl 2-(6-ethenylnaphthalen-2-yl)-3,3-difluoropropanoate?
hexadecyl 2-(6-ethenylnaphthalen-2-yl)-3,3-difluoropropanoate has a molecular weight of 486.69 g/mol, XLogP of 9.86, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-(6-ethenylnaphthalen-2-yl)-3,3-difluoropropanoate is sourced from PubChem (CID 21412629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).