heptadecyl 2-(fluoromethylidene)dodecanoate

C30H57FO2 — CID 174676802

IUPACheptadecyl 2-(fluoromethylidene)dodecanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(=CF)CCCCCCCCCC
InChIInChI=1S/C30H57FO2/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-33-30(32)29(28-31)26-24-22-20-12-10-8-6-4-2/h28H,3-27H2,1-2H3
InChIKeyIWVPTUCJUPFTNE-UHFFFAOYSA-N
MW468.78 g/mol
LogP10.79
Rot. Bonds26

About heptadecyl 2-(fluoromethylidene)dodecanoate

heptadecyl 2-(fluoromethylidene)dodecanoate (PubChem CID 174676802) has the molecular formula C30H57FO2 and a molecular weight of 468.78 g/mol. Its IUPAC name is heptadecyl 2-(fluoromethylidene)dodecanoate.

Molecular Properties

Compound Nameheptadecyl 2-(fluoromethylidene)dodecanoate
PubChem CID174676802
Molecular FormulaC30H57FO2
Molecular Weight468.78 g/mol
Exact Mass468.43
IUPAC Nameheptadecyl 2-(fluoromethylidene)dodecanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(=CF)CCCCCCCCCC
InChIInChI=1S/C30H57FO2/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-33-30(32)29(28-31)26-24-22-20-12-10-8-6-4-2/h28H,3-27H2,1-2H3
InChIKeyIWVPTUCJUPFTNE-UHFFFAOYSA-N
XLogP10.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.78
LogP ≤ 510.79
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 heptadecyl 2-(fluoromethylidene)dodecanoate?
The IUPAC name of heptadecyl 2-(fluoromethylidene)dodecanoate (CID 174676802) is heptadecyl 2-(fluoromethylidene)dodecanoate.
What is the SMILES notation for heptadecyl 2-(fluoromethylidene)dodecanoate?
The canonical SMILES for heptadecyl 2-(fluoromethylidene)dodecanoate is CCCCCCCCCCCCCCCCCOC(=O)C(=CF)CCCCCCCCCC.
What is the InChIKey of heptadecyl 2-(fluoromethylidene)dodecanoate?
The InChIKey is IWVPTUCJUPFTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57FO2/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-33-30(32)29(28-31)26-24-22-20-12-10-8-6-4-2/h28H,3-27H2,1-2H3.
What are the key properties of heptadecyl 2-(fluoromethylidene)dodecanoate?
heptadecyl 2-(fluoromethylidene)dodecanoate has a molecular weight of 468.78 g/mol, XLogP of 10.79, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 2-(fluoromethylidene)dodecanoate is sourced from PubChem (CID 174676802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).