2-fluoro-2-prop-2-enyloctadecanoic acid

C21H39FO2 — CID 87607806

IUPAC2-fluoro-2-prop-2-enyloctadecanoic acid
SMILESC=CCC(F)(CCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C21H39FO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-21(22,18-4-2)20(23)24/h4H,2-3,5-19H2,1H3,(H,23,24)
InChIKeyDMJJWZWECWVTRM-UHFFFAOYSA-N
MW342.54 g/mol
LogP7.23
Rot. Bonds18

About 2-fluoro-2-prop-2-enyloctadecanoic acid

2-fluoro-2-prop-2-enyloctadecanoic acid (PubChem CID 87607806) has the molecular formula C21H39FO2 and a molecular weight of 342.54 g/mol. Its IUPAC name is 2-fluoro-2-prop-2-enyloctadecanoic acid.

Molecular Properties

Compound Name2-fluoro-2-prop-2-enyloctadecanoic acid
PubChem CID87607806
Molecular FormulaC21H39FO2
Molecular Weight342.54 g/mol
Exact Mass342.29
IUPAC Name2-fluoro-2-prop-2-enyloctadecanoic acid
SMILESC=CCC(F)(CCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C21H39FO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-21(22,18-4-2)20(23)24/h4H,2-3,5-19H2,1H3,(H,23,24)
InChIKeyDMJJWZWECWVTRM-UHFFFAOYSA-N
XLogP7.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.54
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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CID 166852620
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CID 14928309
2,2-difluorohexadecanoic acid;molecular hydrogen
CID 91802263
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroicos-1-ene
CID 89419210
2-hydroxy-2-pentoxypent-4-enoic acid
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2-hexyl-2-propylnonanoic acid
CID 25095857
non-1-ene-4,4-diol
CID 87592774
tetrakis(prop-2-enoic acid);bis(tridecane-1,1,1-triol)
CID 159232683
2,2-difluorohexadecanoic acid;iodomethane;molecular hydrogen
CID 159949159
(2R)-2-amino-2-propylpent-4-enoic acid
CID 102284688
2-methylnonan-2-ol;2,2,2-trifluoroacetic acid
CID 87138698

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-prop-2-enyloctadecanoic acid?
The IUPAC name of 2-fluoro-2-prop-2-enyloctadecanoic acid (CID 87607806) is 2-fluoro-2-prop-2-enyloctadecanoic acid.
What is the SMILES notation for 2-fluoro-2-prop-2-enyloctadecanoic acid?
The canonical SMILES for 2-fluoro-2-prop-2-enyloctadecanoic acid is C=CCC(F)(CCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-fluoro-2-prop-2-enyloctadecanoic acid?
The InChIKey is DMJJWZWECWVTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39FO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-21(22,18-4-2)20(23)24/h4H,2-3,5-19H2,1H3,(H,23,24).
What are the key properties of 2-fluoro-2-prop-2-enyloctadecanoic acid?
2-fluoro-2-prop-2-enyloctadecanoic acid has a molecular weight of 342.54 g/mol, XLogP of 7.23, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-prop-2-enyloctadecanoic acid is sourced from PubChem (CID 87607806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).