6,6-bis(5,5,6,6,6-pentafluorohexoxy)hexanoic acid

C18H26F10O4 — CID 164552473

IUPAC6,6-bis(5,5,6,6,6-pentafluorohexoxy)hexanoic acid
SMILESO=C(O)CCCCC(OCCCCC(F)(F)C(F)(F)F)OCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C18H26F10O4/c19-15(20,17(23,24)25)9-3-5-11-31-14(8-2-1-7-13(29)30)32-12-6-4-10-16(21,22)18(26,27)28/h14H,1-12H2,(H,29,30)
InChIKeyDDNAQMGELXYDMW-UHFFFAOYSA-N
MW496.38 g/mol
LogP6.73
Rot. Bonds17

About 6,6-bis(5,5,6,6,6-pentafluorohexoxy)hexanoic acid

6,6-bis(5,5,6,6,6-pentafluorohexoxy)hexanoic acid (PubChem CID 164552473) has the molecular formula C18H26F10O4 and a molecular weight of 496.38 g/mol. Its IUPAC name is 6,6-bis(5,5,6,6,6-pentafluorohexoxy)hexanoic acid.

Molecular Properties

Compound Name6,6-bis(5,5,6,6,6-pentafluorohexoxy)hexanoic acid
PubChem CID164552473
Molecular FormulaC18H26F10O4
Molecular Weight496.38 g/mol
Exact Mass496.17
IUPAC Name6,6-bis(5,5,6,6,6-pentafluorohexoxy)hexanoic acid
SMILESO=C(O)CCCCC(OCCCCC(F)(F)C(F)(F)F)OCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C18H26F10O4/c19-15(20,17(23,24)25)9-3-5-11-31-14(8-2-1-7-13(29)30)32-12-6-4-10-16(21,22)18(26,27)28/h14H,1-12H2,(H,29,30)
InChIKeyDDNAQMGELXYDMW-UHFFFAOYSA-N
XLogP6.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.38
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

5,5,6,6,6-pentafluorohexanoic acid
CID 12017059
6,6-diethoxyhexanoic acid;indigane
CID 175089271
24,24,25,25,26,26,27,27,27-nonafluoroheptacosanoic acid
CID 71357304
11,11,12,12,12-pentafluoro-9-iodododecanoic acid
CID 150431838
5-(5,5-dibutoxypentoxy)-5-oxopentanoic acid
CID 141248438
1,1,1,2,2-pentafluoro-6-[1-(5,5,6,6,6-pentafluorohexoxy)ethoxy]hexane
CID 164552375
6-(difluoromethoxy)hexanoic acid
CID 169119011
9,9,10,10,11,11,12,12,13,13,13-undecafluorotridecanoic acid
CID 101432379
2-(1-hexoxyhexadecoxy)acetic acid
CID 175401569
4-(5,5-dibutoxypentoxy)-4-oxobutanoic acid
CID 141304635
9,9,9-trifluoro-7-methoxy-8,8-bis(trifluoromethyl)nonanoic acid
CID 59928004
methyl 11,11,12,12,12-pentafluorododecanoate
CID 11324149

Frequently Asked Questions

What is the IUPAC name of 6,6-bis(5,5,6,6,6-pentafluorohexoxy)hexanoic acid?
The IUPAC name of 6,6-bis(5,5,6,6,6-pentafluorohexoxy)hexanoic acid (CID 164552473) is 6,6-bis(5,5,6,6,6-pentafluorohexoxy)hexanoic acid.
What is the SMILES notation for 6,6-bis(5,5,6,6,6-pentafluorohexoxy)hexanoic acid?
The canonical SMILES for 6,6-bis(5,5,6,6,6-pentafluorohexoxy)hexanoic acid is O=C(O)CCCCC(OCCCCC(F)(F)C(F)(F)F)OCCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 6,6-bis(5,5,6,6,6-pentafluorohexoxy)hexanoic acid?
The InChIKey is DDNAQMGELXYDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F10O4/c19-15(20,17(23,24)25)9-3-5-11-31-14(8-2-1-7-13(29)30)32-12-6-4-10-16(21,22)18(26,27)28/h14H,1-12H2,(H,29,30).
What are the key properties of 6,6-bis(5,5,6,6,6-pentafluorohexoxy)hexanoic acid?
6,6-bis(5,5,6,6,6-pentafluorohexoxy)hexanoic acid has a molecular weight of 496.38 g/mol, XLogP of 6.73, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-bis(5,5,6,6,6-pentafluorohexoxy)hexanoic acid is sourced from PubChem (CID 164552473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).