heptyl 3-fluoro-2-methylpentadec-2-enoate

C23H43FO2 — CID 174993928

IUPACheptyl 3-fluoro-2-methylpentadec-2-enoate
SMILESCCCCCCCCCCCCC(F)=C(C)C(=O)OCCCCCCC
InChIInChI=1S/C23H43FO2/c1-4-6-8-10-11-12-13-14-15-17-19-22(24)21(3)23(25)26-20-18-16-9-7-5-2/h4-20H2,1-3H3
InChIKeyUHAHLHAJRMWJDG-UHFFFAOYSA-N
MW370.59 g/mol
LogP8.05
Rot. Bonds18

About heptyl 3-fluoro-2-methylpentadec-2-enoate

heptyl 3-fluoro-2-methylpentadec-2-enoate (PubChem CID 174993928) has the molecular formula C23H43FO2 and a molecular weight of 370.59 g/mol. Its IUPAC name is heptyl 3-fluoro-2-methylpentadec-2-enoate.

Molecular Properties

Compound Nameheptyl 3-fluoro-2-methylpentadec-2-enoate
PubChem CID174993928
Molecular FormulaC23H43FO2
Molecular Weight370.59 g/mol
Exact Mass370.32
IUPAC Nameheptyl 3-fluoro-2-methylpentadec-2-enoate
SMILESCCCCCCCCCCCCC(F)=C(C)C(=O)OCCCCCCC
InChIInChI=1S/C23H43FO2/c1-4-6-8-10-11-12-13-14-15-17-19-22(24)21(3)23(25)26-20-18-16-9-7-5-2/h4-20H2,1-3H3
InChIKeyUHAHLHAJRMWJDG-UHFFFAOYSA-N
XLogP8.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.59
LogP ≤ 58.05
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 heptyl 3-fluoro-2-methylpentadec-2-enoate?
The IUPAC name of heptyl 3-fluoro-2-methylpentadec-2-enoate (CID 174993928) is heptyl 3-fluoro-2-methylpentadec-2-enoate.
What is the SMILES notation for heptyl 3-fluoro-2-methylpentadec-2-enoate?
The canonical SMILES for heptyl 3-fluoro-2-methylpentadec-2-enoate is CCCCCCCCCCCCC(F)=C(C)C(=O)OCCCCCCC.
What is the InChIKey of heptyl 3-fluoro-2-methylpentadec-2-enoate?
The InChIKey is UHAHLHAJRMWJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43FO2/c1-4-6-8-10-11-12-13-14-15-17-19-22(24)21(3)23(25)26-20-18-16-9-7-5-2/h4-20H2,1-3H3.
What are the key properties of heptyl 3-fluoro-2-methylpentadec-2-enoate?
heptyl 3-fluoro-2-methylpentadec-2-enoate has a molecular weight of 370.59 g/mol, XLogP of 8.05, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 3-fluoro-2-methylpentadec-2-enoate is sourced from PubChem (CID 174993928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).