methyl (Z)-13-fluorooctadec-9-en-11-ynoate

C19H31FO2 — CID 23236963

IUPACmethyl (Z)-13-fluorooctadec-9-en-11-ynoate
SMILESCCCCCC(F)C#C/C=C\CCCCCCCC(=O)OC
InChIInChI=1S/C19H31FO2/c1-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19(21)22-2/h8,10,18H,3-7,9,11-12,14-15,17H2,1-2H3/b10-8-
InChIKeyLMEKYSXIGNQPDB-NTMALXAHSA-N
MW310.45 g/mol
LogP5.37
Rot. Bonds12

About methyl (Z)-13-fluorooctadec-9-en-11-ynoate

methyl (Z)-13-fluorooctadec-9-en-11-ynoate (PubChem CID 23236963) has the molecular formula C19H31FO2 and a molecular weight of 310.45 g/mol. Its IUPAC name is methyl (Z)-13-fluorooctadec-9-en-11-ynoate.

Molecular Properties

Compound Namemethyl (Z)-13-fluorooctadec-9-en-11-ynoate
PubChem CID23236963
Molecular FormulaC19H31FO2
Molecular Weight310.45 g/mol
Exact Mass310.23
IUPAC Namemethyl (Z)-13-fluorooctadec-9-en-11-ynoate
SMILESCCCCCC(F)C#C/C=C\CCCCCCCC(=O)OC
InChIInChI=1S/C19H31FO2/c1-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19(21)22-2/h8,10,18H,3-7,9,11-12,14-15,17H2,1-2H3/b10-8-
InChIKeyLMEKYSXIGNQPDB-NTMALXAHSA-N
XLogP5.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.45
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-octadec-9-en-11-ynoate
CID 59455308
methyl (E,12R)-12-fluorooctadec-9-enoate
CID 177494328
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (E)-octadec-7-enoate
CID 5364440
methyl (E)-octadec-12-enoate
CID 5364503
methyl (Z)-octadec-9-enoate;phosphane
CID 175307960
methyl 9-hydroxyhexadec-7-enoate
CID 73069311
methyl (Z)-9-hydroxyoctadec-12-enoate
CID 13406970
methyl (10R)-10-fluorooctadecanoate
CID 10686921

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-13-fluorooctadec-9-en-11-ynoate?
The IUPAC name of methyl (Z)-13-fluorooctadec-9-en-11-ynoate (CID 23236963) is methyl (Z)-13-fluorooctadec-9-en-11-ynoate.
What is the SMILES notation for methyl (Z)-13-fluorooctadec-9-en-11-ynoate?
The canonical SMILES for methyl (Z)-13-fluorooctadec-9-en-11-ynoate is CCCCCC(F)C#C/C=C\CCCCCCCC(=O)OC.
What is the InChIKey of methyl (Z)-13-fluorooctadec-9-en-11-ynoate?
The InChIKey is LMEKYSXIGNQPDB-NTMALXAHSA-N. The full InChI is InChI=1S/C19H31FO2/c1-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19(21)22-2/h8,10,18H,3-7,9,11-12,14-15,17H2,1-2H3/b10-8-.
What are the key properties of methyl (Z)-13-fluorooctadec-9-en-11-ynoate?
methyl (Z)-13-fluorooctadec-9-en-11-ynoate has a molecular weight of 310.45 g/mol, XLogP of 5.37, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-13-fluorooctadec-9-en-11-ynoate is sourced from PubChem (CID 23236963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).