1-fluorooctyl (E)-2-methylhexadec-2-enoate

C25H47FO2 — CID 144629446

IUPAC1-fluorooctyl (E)-2-methylhexadec-2-enoate
SMILESCCCCCCCCCCCCC/C=C(\C)C(=O)OC(F)CCCCCCC
InChIInChI=1S/C25H47FO2/c1-4-6-8-10-11-12-13-14-15-16-18-19-21-23(3)25(27)28-24(26)22-20-17-9-7-5-2/h21,24H,4-20,22H2,1-3H3/b23-21+
InChIKeyHFEXOHDLAPCJEC-XTQSDGFTSA-N
MW398.65 g/mol
LogP8.83
Rot. Bonds20

About 1-fluorooctyl (E)-2-methylhexadec-2-enoate

1-fluorooctyl (E)-2-methylhexadec-2-enoate (PubChem CID 144629446) has the molecular formula C25H47FO2 and a molecular weight of 398.65 g/mol. Its IUPAC name is 1-fluorooctyl (E)-2-methylhexadec-2-enoate.

Molecular Properties

Compound Name1-fluorooctyl (E)-2-methylhexadec-2-enoate
PubChem CID144629446
Molecular FormulaC25H47FO2
Molecular Weight398.65 g/mol
Exact Mass398.36
IUPAC Name1-fluorooctyl (E)-2-methylhexadec-2-enoate
SMILESCCCCCCCCCCCCC/C=C(\C)C(=O)OC(F)CCCCCCC
InChIInChI=1S/C25H47FO2/c1-4-6-8-10-11-12-13-14-15-16-18-19-21-23(3)25(27)28-24(26)22-20-17-9-7-5-2/h21,24H,4-20,22H2,1-3H3/b23-21+
InChIKeyHFEXOHDLAPCJEC-XTQSDGFTSA-N
XLogP8.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.65
LogP ≤ 58.83
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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Related Compounds

Octanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 6365696
Hexadecanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 11246350
Caprylyl Eicosenoate
CID 76962468
Nonanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 6437207
(E)-3,7-Dimethylocta-2,6-dien-1-yl tetradecanoate
CID 91694828
Geranyl laurate
CID 6114709
(E)-3,7-Dimethyl-2,6-octadienyl decanoate
CID 15767023
(E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl decanoate
CID 56935986
(E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl dodecanoate
CID 56935987
2-Propenoic acid, (9Z)-9-octadecen-1-yl ester
CID 6436391
(2R)-4-hexadecyl-2-methyl-2H-furan-5-one
CID 10687323
(+)-sarcophytoxin B
CID 14705435

Frequently Asked Questions

What is the IUPAC name of 1-fluorooctyl (E)-2-methylhexadec-2-enoate?
The IUPAC name of 1-fluorooctyl (E)-2-methylhexadec-2-enoate (CID 144629446) is 1-fluorooctyl (E)-2-methylhexadec-2-enoate.
What is the SMILES notation for 1-fluorooctyl (E)-2-methylhexadec-2-enoate?
The canonical SMILES for 1-fluorooctyl (E)-2-methylhexadec-2-enoate is CCCCCCCCCCCCC/C=C(\C)C(=O)OC(F)CCCCCCC.
What is the InChIKey of 1-fluorooctyl (E)-2-methylhexadec-2-enoate?
The InChIKey is HFEXOHDLAPCJEC-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H47FO2/c1-4-6-8-10-11-12-13-14-15-16-18-19-21-23(3)25(27)28-24(26)22-20-17-9-7-5-2/h21,24H,4-20,22H2,1-3H3/b23-21+.
What are the key properties of 1-fluorooctyl (E)-2-methylhexadec-2-enoate?
1-fluorooctyl (E)-2-methylhexadec-2-enoate has a molecular weight of 398.65 g/mol, XLogP of 8.83, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorooctyl (E)-2-methylhexadec-2-enoate is sourced from PubChem (CID 144629446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).