3-(8-fluorooctyl)-2-methyloctadec-2-enoic acid

C27H51FO2 — CID 173390355

IUPAC3-(8-fluorooctyl)-2-methyloctadec-2-enoic acid
SMILESCCCCCCCCCCCCCCCC(CCCCCCCCF)=C(C)C(=O)O
InChIInChI=1S/C27H51FO2/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-22-26(25(2)27(29)30)23-20-17-14-15-18-21-24-28/h3-24H2,1-2H3,(H,29,30)
InChIKeyHHALIJKOLPSEJW-UHFFFAOYSA-N
MW426.70 g/mol
LogP9.57
Rot. Bonds23

About 3-(8-fluorooctyl)-2-methyloctadec-2-enoic acid

3-(8-fluorooctyl)-2-methyloctadec-2-enoic acid (PubChem CID 173390355) has the molecular formula C27H51FO2 and a molecular weight of 426.70 g/mol. Its IUPAC name is 3-(8-fluorooctyl)-2-methyloctadec-2-enoic acid.

Molecular Properties

Compound Name3-(8-fluorooctyl)-2-methyloctadec-2-enoic acid
PubChem CID173390355
Molecular FormulaC27H51FO2
Molecular Weight426.70 g/mol
Exact Mass426.39
IUPAC Name3-(8-fluorooctyl)-2-methyloctadec-2-enoic acid
SMILESCCCCCCCCCCCCCCCC(CCCCCCCCF)=C(C)C(=O)O
InChIInChI=1S/C27H51FO2/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-22-26(25(2)27(29)30)23-20-17-14-15-18-21-24-28/h3-24H2,1-2H3,(H,29,30)
InChIKeyHHALIJKOLPSEJW-UHFFFAOYSA-N
XLogP9.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.70
LogP ≤ 59.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

(Z)-3-ethyl-2-methylhenicos-2-enoic acid
CID 87705317
(Z)-2,3-dimethyltetradec-2-enoic acid
CID 87282593
2,3-dimethyldec-2-enoic acid
CID 79729162
(E)-3-fluoro-2-methylundec-2-enoic acid
CID 87728634
2-(5-fluoropentyl)-3-methylbut-2-enedioic acid
CID 123689432
(Z)-2-methyl-3-undecylbut-2-enedioic acid
CID 142696116
1-fluoroheptatriacontane
CID 54496561
9,10,11,12-tetramethyloctadeca-9,11-dienoic acid
CID 76806265
3-amino-2-methyloct-2-enoic acid
CID 173494416
12-fluorododecan-2-one
CID 11623
(E)-3-(dimethylamino)-2-methyltridec-2-enoic acid
CID 87206678
(Z)-3-hydroxy-2-methylheptadec-2-enoic acid;phosphoric acid
CID 88617074

Frequently Asked Questions

What is the IUPAC name of 3-(8-fluorooctyl)-2-methyloctadec-2-enoic acid?
The IUPAC name of 3-(8-fluorooctyl)-2-methyloctadec-2-enoic acid (CID 173390355) is 3-(8-fluorooctyl)-2-methyloctadec-2-enoic acid.
What is the SMILES notation for 3-(8-fluorooctyl)-2-methyloctadec-2-enoic acid?
The canonical SMILES for 3-(8-fluorooctyl)-2-methyloctadec-2-enoic acid is CCCCCCCCCCCCCCCC(CCCCCCCCF)=C(C)C(=O)O.
What is the InChIKey of 3-(8-fluorooctyl)-2-methyloctadec-2-enoic acid?
The InChIKey is HHALIJKOLPSEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51FO2/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-22-26(25(2)27(29)30)23-20-17-14-15-18-21-24-28/h3-24H2,1-2H3,(H,29,30).
What are the key properties of 3-(8-fluorooctyl)-2-methyloctadec-2-enoic acid?
3-(8-fluorooctyl)-2-methyloctadec-2-enoic acid has a molecular weight of 426.70 g/mol, XLogP of 9.57, 23 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-fluorooctyl)-2-methyloctadec-2-enoic acid is sourced from PubChem (CID 173390355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).