methyl (E,12R)-12-fluorooctadec-9-enoate

C19H35FO2 — CID 177494328

IUPACmethyl (E,12R)-12-fluorooctadec-9-enoate
SMILESCCCCCC[C@@H](F)C/C=C/CCCCCCCC(=O)OC
InChIInChI=1S/C19H35FO2/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h10,13,18H,3-9,11-12,14-17H2,1-2H3/b13-10+/t18-/m1/s1
InChIKeyRFQQZANUZUMCJN-LVMGUKCRSA-N
MW314.49 g/mol
LogP6.14
Rot. Bonds15

About methyl (E,12R)-12-fluorooctadec-9-enoate

methyl (E,12R)-12-fluorooctadec-9-enoate (PubChem CID 177494328) has the molecular formula C19H35FO2 and a molecular weight of 314.49 g/mol. Its IUPAC name is methyl (E,12R)-12-fluorooctadec-9-enoate.

Molecular Properties

Compound Namemethyl (E,12R)-12-fluorooctadec-9-enoate
PubChem CID177494328
Molecular FormulaC19H35FO2
Molecular Weight314.49 g/mol
Exact Mass314.26
IUPAC Namemethyl (E,12R)-12-fluorooctadec-9-enoate
SMILESCCCCCC[C@@H](F)C/C=C/CCCCCCCC(=O)OC
InChIInChI=1S/C19H35FO2/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h10,13,18H,3-9,11-12,14-17H2,1-2H3/b13-10+/t18-/m1/s1
InChIKeyRFQQZANUZUMCJN-LVMGUKCRSA-N
XLogP6.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.49
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 5354133
methyl (10R)-10-fluorooctadecanoate
CID 10686921
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440
methyl (E)-octadec-12-enoate
CID 5364503
CID 175883907
CID 175883907
methyl (E)-9-hydroxytetradec-6-enoate
CID 156581365
methyl (Z,12R)-12-hexanoyloxyoctadec-9-enoate
CID 172508929
dimethyl 2-hexyltridec-4-enedioate
CID 71341519

Frequently Asked Questions

What is the IUPAC name of methyl (E,12R)-12-fluorooctadec-9-enoate?
The IUPAC name of methyl (E,12R)-12-fluorooctadec-9-enoate (CID 177494328) is methyl (E,12R)-12-fluorooctadec-9-enoate.
What is the SMILES notation for methyl (E,12R)-12-fluorooctadec-9-enoate?
The canonical SMILES for methyl (E,12R)-12-fluorooctadec-9-enoate is CCCCCC[C@@H](F)C/C=C/CCCCCCCC(=O)OC.
What is the InChIKey of methyl (E,12R)-12-fluorooctadec-9-enoate?
The InChIKey is RFQQZANUZUMCJN-LVMGUKCRSA-N. The full InChI is InChI=1S/C19H35FO2/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h10,13,18H,3-9,11-12,14-17H2,1-2H3/b13-10+/t18-/m1/s1.
What are the key properties of methyl (E,12R)-12-fluorooctadec-9-enoate?
methyl (E,12R)-12-fluorooctadec-9-enoate has a molecular weight of 314.49 g/mol, XLogP of 6.14, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,12R)-12-fluorooctadec-9-enoate is sourced from PubChem (CID 177494328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).