heptadecyl 3-fluoro-2-methyltridec-2-enoate

C31H59FO2 — CID 174492444

IUPACheptadecyl 3-fluoro-2-methyltridec-2-enoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(C)=C(F)CCCCCCCCCC
InChIInChI=1S/C31H59FO2/c1-4-6-8-10-12-14-15-16-17-18-19-20-22-24-26-28-34-31(33)29(3)30(32)27-25-23-21-13-11-9-7-5-2/h4-28H2,1-3H3
InChIKeyJNTBWJUUOCVWST-UHFFFAOYSA-N
MW482.81 g/mol
LogP11.18
Rot. Bonds26

About heptadecyl 3-fluoro-2-methyltridec-2-enoate

heptadecyl 3-fluoro-2-methyltridec-2-enoate (PubChem CID 174492444) has the molecular formula C31H59FO2 and a molecular weight of 482.81 g/mol. Its IUPAC name is heptadecyl 3-fluoro-2-methyltridec-2-enoate.

Molecular Properties

Compound Nameheptadecyl 3-fluoro-2-methyltridec-2-enoate
PubChem CID174492444
Molecular FormulaC31H59FO2
Molecular Weight482.81 g/mol
Exact Mass482.45
IUPAC Nameheptadecyl 3-fluoro-2-methyltridec-2-enoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(C)=C(F)CCCCCCCCCC
InChIInChI=1S/C31H59FO2/c1-4-6-8-10-12-14-15-16-17-18-19-20-22-24-26-28-34-31(33)29(3)30(32)27-25-23-21-13-11-9-7-5-2/h4-28H2,1-3H3
InChIKeyJNTBWJUUOCVWST-UHFFFAOYSA-N
XLogP11.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.81
LogP ≤ 511.18
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 3-fluoro-2-methyltridec-2-enoate?
The IUPAC name of heptadecyl 3-fluoro-2-methyltridec-2-enoate (CID 174492444) is heptadecyl 3-fluoro-2-methyltridec-2-enoate.
What is the SMILES notation for heptadecyl 3-fluoro-2-methyltridec-2-enoate?
The canonical SMILES for heptadecyl 3-fluoro-2-methyltridec-2-enoate is CCCCCCCCCCCCCCCCCOC(=O)C(C)=C(F)CCCCCCCCCC.
What is the InChIKey of heptadecyl 3-fluoro-2-methyltridec-2-enoate?
The InChIKey is JNTBWJUUOCVWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H59FO2/c1-4-6-8-10-12-14-15-16-17-18-19-20-22-24-26-28-34-31(33)29(3)30(32)27-25-23-21-13-11-9-7-5-2/h4-28H2,1-3H3.
What are the key properties of heptadecyl 3-fluoro-2-methyltridec-2-enoate?
heptadecyl 3-fluoro-2-methyltridec-2-enoate has a molecular weight of 482.81 g/mol, XLogP of 11.18, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 3-fluoro-2-methyltridec-2-enoate is sourced from PubChem (CID 174492444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).