3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylidenetetradecanoic acid

C23H27F17O2 — CID 87338330

IUPAC3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylidenetetradecanoic acid
SMILESC=C(C(=O)O)C(CCCCCCCCCCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H27F17O2/c1-3-4-5-6-7-8-9-10-11-12-14(13(2)15(41)42)16(24,25)17(26,27)18(28,29)19(30,31)20(32,33)21(34,35)22(36,37)23(38,39)40/h14H,2-12H2,1H3,(H,41,42)
InChIKeyYBSHIBDZTIGVRQ-UHFFFAOYSA-N
MW658.43 g/mol
LogP10.17
Rot. Bonds19

About 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylidenetetradecanoic acid

3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylidenetetradecanoic acid (PubChem CID 87338330) has the molecular formula C23H27F17O2 and a molecular weight of 658.43 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylidenetetradecanoic acid.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylidenetetradecanoic acid
PubChem CID87338330
Molecular FormulaC23H27F17O2
Molecular Weight658.43 g/mol
Exact Mass658.17
IUPAC Name3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylidenetetradecanoic acid
SMILESC=C(C(=O)O)C(CCCCCCCCCCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H27F17O2/c1-3-4-5-6-7-8-9-10-11-12-14(13(2)15(41)42)16(24,25)17(26,27)18(28,29)19(30,31)20(32,33)21(34,35)22(36,37)23(38,39)40/h14H,2-12H2,1H3,(H,41,42)
InChIKeyYBSHIBDZTIGVRQ-UHFFFAOYSA-N
XLogP10.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.43
LogP ≤ 510.17
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

10-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)octadecanoic acid
CID 15142415
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoropentadecan-7-ol
CID 149252552
3-dodecyl-2-methylidenepentacosanoic acid
CID 87864826
2-methylidene-3-pentyloctanoic acid
CID 87510029
4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-methylideneheptanoic acid
CID 118871733
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;octanoic acid
CID 87266081
3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-2-methylidenedecanoic acid
CID 87141883
3-ethyl-2-methylideneundecanoic acid
CID 87290389
1,1,1,2,2,3,3,4,4,5,5-undecafluoro-6-methylundecane
CID 177342292
2-methylidene-3-propylnonadecanoic acid
CID 174308550
1,1,1,2,2,3,3,4,4,5,5-undecafluoro-7-iodo-6-methylhexadecane
CID 153324126
trichloro(1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-pentacosafluorononacosan-13-yl)silane
CID 175360578

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylidenetetradecanoic acid?
The IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylidenetetradecanoic acid (CID 87338330) is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylidenetetradecanoic acid.
What is the SMILES notation for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylidenetetradecanoic acid?
The canonical SMILES for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylidenetetradecanoic acid is C=C(C(=O)O)C(CCCCCCCCCCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylidenetetradecanoic acid?
The InChIKey is YBSHIBDZTIGVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F17O2/c1-3-4-5-6-7-8-9-10-11-12-14(13(2)15(41)42)16(24,25)17(26,27)18(28,29)19(30,31)20(32,33)21(34,35)22(36,37)23(38,39)40/h14H,2-12H2,1H3,(H,41,42).
What are the key properties of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylidenetetradecanoic acid?
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylidenetetradecanoic acid has a molecular weight of 658.43 g/mol, XLogP of 10.17, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylidenetetradecanoic acid is sourced from PubChem (CID 87338330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).