ethyl (E)-4-fluoro-2,10-dimethylundec-2-enoate

C15H27FO2 — CID 139699934

IUPACethyl (E)-4-fluoro-2,10-dimethylundec-2-enoate
SMILESCCOC(=O)/C(C)=C/C(F)CCCCCC(C)C
InChIInChI=1S/C15H27FO2/c1-5-18-15(17)13(4)11-14(16)10-8-6-7-9-12(2)3/h11-12,14H,5-10H2,1-4H3/b13-11+
InChIKeyJPYONKFDNXUCDJ-ACCUITESSA-N
MW258.38 g/mol
LogP4.44
Rot. Bonds9

About ethyl (E)-4-fluoro-2,10-dimethylundec-2-enoate

ethyl (E)-4-fluoro-2,10-dimethylundec-2-enoate (PubChem CID 139699934) has the molecular formula C15H27FO2 and a molecular weight of 258.38 g/mol. Its IUPAC name is ethyl (E)-4-fluoro-2,10-dimethylundec-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-fluoro-2,10-dimethylundec-2-enoate
PubChem CID139699934
Molecular FormulaC15H27FO2
Molecular Weight258.38 g/mol
Exact Mass258.20
IUPAC Nameethyl (E)-4-fluoro-2,10-dimethylundec-2-enoate
SMILESCCOC(=O)/C(C)=C/C(F)CCCCCC(C)C
InChIInChI=1S/C15H27FO2/c1-5-18-15(17)13(4)11-14(16)10-8-6-7-9-12(2)3/h11-12,14H,5-10H2,1-4H3/b13-11+
InChIKeyJPYONKFDNXUCDJ-ACCUITESSA-N
XLogP4.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 54.44
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 ethyl (E)-4-fluoro-2,10-dimethylundec-2-enoate?
The IUPAC name of ethyl (E)-4-fluoro-2,10-dimethylundec-2-enoate (CID 139699934) is ethyl (E)-4-fluoro-2,10-dimethylundec-2-enoate.
What is the SMILES notation for ethyl (E)-4-fluoro-2,10-dimethylundec-2-enoate?
The canonical SMILES for ethyl (E)-4-fluoro-2,10-dimethylundec-2-enoate is CCOC(=O)/C(C)=C/C(F)CCCCCC(C)C.
What is the InChIKey of ethyl (E)-4-fluoro-2,10-dimethylundec-2-enoate?
The InChIKey is JPYONKFDNXUCDJ-ACCUITESSA-N. The full InChI is InChI=1S/C15H27FO2/c1-5-18-15(17)13(4)11-14(16)10-8-6-7-9-12(2)3/h11-12,14H,5-10H2,1-4H3/b13-11+.
What are the key properties of ethyl (E)-4-fluoro-2,10-dimethylundec-2-enoate?
ethyl (E)-4-fluoro-2,10-dimethylundec-2-enoate has a molecular weight of 258.38 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-fluoro-2,10-dimethylundec-2-enoate is sourced from PubChem (CID 139699934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).