heptadecyl 4-fluoro-2-methyldodec-2-enoate

C30H57FO2 — CID 175420866

IUPACheptadecyl 4-fluoro-2-methyldodec-2-enoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(C)=CC(F)CCCCCCCC
InChIInChI=1S/C30H57FO2/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-22-24-26-33-30(32)28(3)27-29(31)25-23-21-11-9-7-5-2/h27,29H,4-26H2,1-3H3
InChIKeyVMAURAKDRBUWNM-UHFFFAOYSA-N
MW468.78 g/mol
LogP10.44
Rot. Bonds25

About heptadecyl 4-fluoro-2-methyldodec-2-enoate

heptadecyl 4-fluoro-2-methyldodec-2-enoate (PubChem CID 175420866) has the molecular formula C30H57FO2 and a molecular weight of 468.78 g/mol. Its IUPAC name is heptadecyl 4-fluoro-2-methyldodec-2-enoate.

Molecular Properties

Compound Nameheptadecyl 4-fluoro-2-methyldodec-2-enoate
PubChem CID175420866
Molecular FormulaC30H57FO2
Molecular Weight468.78 g/mol
Exact Mass468.43
IUPAC Nameheptadecyl 4-fluoro-2-methyldodec-2-enoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(C)=CC(F)CCCCCCCC
InChIInChI=1S/C30H57FO2/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-22-24-26-33-30(32)28(3)27-29(31)25-23-21-11-9-7-5-2/h27,29H,4-26H2,1-3H3
InChIKeyVMAURAKDRBUWNM-UHFFFAOYSA-N
XLogP10.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.78
LogP ≤ 510.44
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 4-fluoro-2-methyldodec-2-enoate?
The IUPAC name of heptadecyl 4-fluoro-2-methyldodec-2-enoate (CID 175420866) is heptadecyl 4-fluoro-2-methyldodec-2-enoate.
What is the SMILES notation for heptadecyl 4-fluoro-2-methyldodec-2-enoate?
The canonical SMILES for heptadecyl 4-fluoro-2-methyldodec-2-enoate is CCCCCCCCCCCCCCCCCOC(=O)C(C)=CC(F)CCCCCCCC.
What is the InChIKey of heptadecyl 4-fluoro-2-methyldodec-2-enoate?
The InChIKey is VMAURAKDRBUWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57FO2/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-22-24-26-33-30(32)28(3)27-29(31)25-23-21-11-9-7-5-2/h27,29H,4-26H2,1-3H3.
What are the key properties of heptadecyl 4-fluoro-2-methyldodec-2-enoate?
heptadecyl 4-fluoro-2-methyldodec-2-enoate has a molecular weight of 468.78 g/mol, XLogP of 10.44, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 4-fluoro-2-methyldodec-2-enoate is sourced from PubChem (CID 175420866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).