2,2,3,3,4,4,18-heptafluorooctadecanoic acid

C18H29F7O2 — CID 139914542

IUPAC2,2,3,3,4,4,18-heptafluorooctadecanoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCCCCF
InChIInChI=1S/C18H29F7O2/c19-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16(20,21)18(24,25)17(22,23)15(26)27/h1-14H2,(H,26,27)
InChIKeyYVECKTCIJMANEV-UHFFFAOYSA-N
MW410.41 g/mol
LogP7.02
Rot. Bonds17

About 2,2,3,3,4,4,18-heptafluorooctadecanoic acid

2,2,3,3,4,4,18-heptafluorooctadecanoic acid (PubChem CID 139914542) has the molecular formula C18H29F7O2 and a molecular weight of 410.41 g/mol. Its IUPAC name is 2,2,3,3,4,4,18-heptafluorooctadecanoic acid.

Molecular Properties

Compound Name2,2,3,3,4,4,18-heptafluorooctadecanoic acid
PubChem CID139914542
Molecular FormulaC18H29F7O2
Molecular Weight410.41 g/mol
Exact Mass410.21
IUPAC Name2,2,3,3,4,4,18-heptafluorooctadecanoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCCCCF
InChIInChI=1S/C18H29F7O2/c19-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16(20,21)18(24,25)17(22,23)15(26)27/h1-14H2,(H,26,27)
InChIKeyYVECKTCIJMANEV-UHFFFAOYSA-N
XLogP7.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.41
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4-hexafluorododecanoic acid;5-hydroxybenzene-1,3-dicarboxylic acid
CID 158629682
13-fluoro-2-methoxycarbonyl-2-methyltridecanoic acid
CID 87187225
2,2,3,3,4,4,5,5,6,6-decafluoroheptanedioic acid
CID 4118201
24,24,25,25,26,26,27,27,27-nonafluoroheptacosanoic acid
CID 71357304
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioic acid;nonanedioic acid
CID 175406478
azane;2,2,3,3,4,4,5,5,6,6,7,7,8-tridecafluorooctanoic acid
CID 173106088
9,9,10,10,11,11,12,12,13,13,13-undecafluorotridecanoic acid
CID 101432379
2-(8-fluorooctyl)-2-methylpentadecanoic acid
CID 175368880
1,1,1,10-tetrafluorodecane
CID 150433562
CID 87197616
CID 87197616
2,3,3,4,4,5,5-heptafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)undecanoic acid
CID 88617652
2,2,3,3,4,4,5,5,6,6,8,8,8-tridecafluorooctanoic acid
CID 163324893

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,18-heptafluorooctadecanoic acid?
The IUPAC name of 2,2,3,3,4,4,18-heptafluorooctadecanoic acid (CID 139914542) is 2,2,3,3,4,4,18-heptafluorooctadecanoic acid.
What is the SMILES notation for 2,2,3,3,4,4,18-heptafluorooctadecanoic acid?
The canonical SMILES for 2,2,3,3,4,4,18-heptafluorooctadecanoic acid is O=C(O)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCCCCF.
What is the InChIKey of 2,2,3,3,4,4,18-heptafluorooctadecanoic acid?
The InChIKey is YVECKTCIJMANEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F7O2/c19-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16(20,21)18(24,25)17(22,23)15(26)27/h1-14H2,(H,26,27).
What are the key properties of 2,2,3,3,4,4,18-heptafluorooctadecanoic acid?
2,2,3,3,4,4,18-heptafluorooctadecanoic acid has a molecular weight of 410.41 g/mol, XLogP of 7.02, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,18-heptafluorooctadecanoic acid is sourced from PubChem (CID 139914542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).