1-[7-(diethoxymethoxy)hexadecyl]-2,3,4,5,6-pentafluorobenzene

C27H43F5O3 — CID 152535198

IUPAC1-[7-(diethoxymethoxy)hexadecyl]-2,3,4,5,6-pentafluorobenzene
SMILESCCCCCCCCCC(CCCCCCc1c(F)c(F)c(F)c(F)c1F)OC(OCC)OCC
InChIInChI=1S/C27H43F5O3/c1-4-7-8-9-10-11-14-17-20(35-27(33-5-2)34-6-3)18-15-12-13-16-19-21-22(28)24(30)26(32)25(31)23(21)29/h20,27H,4-19H2,1-3H3
InChIKeyYKJLHQJKGVVMGU-UHFFFAOYSA-N
MW510.63 g/mol
LogP8.76
Rot. Bonds21

About 1-[7-(diethoxymethoxy)hexadecyl]-2,3,4,5,6-pentafluorobenzene

1-[7-(diethoxymethoxy)hexadecyl]-2,3,4,5,6-pentafluorobenzene (PubChem CID 152535198) has the molecular formula C27H43F5O3 and a molecular weight of 510.63 g/mol. Its IUPAC name is 1-[7-(diethoxymethoxy)hexadecyl]-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-[7-(diethoxymethoxy)hexadecyl]-2,3,4,5,6-pentafluorobenzene
PubChem CID152535198
Molecular FormulaC27H43F5O3
Molecular Weight510.63 g/mol
Exact Mass510.31
IUPAC Name1-[7-(diethoxymethoxy)hexadecyl]-2,3,4,5,6-pentafluorobenzene
SMILESCCCCCCCCCC(CCCCCCc1c(F)c(F)c(F)c(F)c1F)OC(OCC)OCC
InChIInChI=1S/C27H43F5O3/c1-4-7-8-9-10-11-14-17-20(35-27(33-5-2)34-6-3)18-15-12-13-16-19-21-22(28)24(30)26(32)25(31)23(21)29/h20,27H,4-19H2,1-3H3
InChIKeyYKJLHQJKGVVMGU-UHFFFAOYSA-N
XLogP8.76
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[6-(diethoxymethoxy)pentadecyl]-3,5-difluorobenzene
CID 150484327
(2,3,4,5,6-pentafluorophenyl) N-[2-(diethoxymethoxy)undecyl]carbamate
CID 157104676
1-[6-(1,1-diethoxyethyl)tetradecyl]-2,3,4,5,6-pentafluorobenzene
CID 151908395
1-[2-(diethoxymethoxy)undecyl]-3,5-difluorobenzene
CID 151723088
1,1-diethoxy-2-[7-(2,3,4,5,6-pentafluorophenyl)heptyl]decan-1-ol
CID 151896804
1,1-diethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol
CID 150317505
1-[11-(1,1-dimethoxypropyl)nonadecyl]-2,3,4,5,6-pentafluorobenzene
CID 151173394
1,2,3,4,5-pentafluoro-6-[5-[tri(propan-2-yloxy)methyl]tridecyl]benzene
CID 150781064
argon;1,2,3,4,5-pentafluoro-6-pentylbenzene;hydrofluoride
CID 158257031
1,1-dimethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol
CID 150937440
1,2,3,4,5-pentafluoro-6-[11-(tripropoxymethyl)nonadecyl]benzene
CID 172758790
1-[2-(dimethoxymethoxy)decoxy]-2,3,4,5,6-pentafluorobenzene
CID 150402814

Frequently Asked Questions

What is the IUPAC name of 1-[7-(diethoxymethoxy)hexadecyl]-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-[7-(diethoxymethoxy)hexadecyl]-2,3,4,5,6-pentafluorobenzene (CID 152535198) is 1-[7-(diethoxymethoxy)hexadecyl]-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-[7-(diethoxymethoxy)hexadecyl]-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-[7-(diethoxymethoxy)hexadecyl]-2,3,4,5,6-pentafluorobenzene is CCCCCCCCCC(CCCCCCc1c(F)c(F)c(F)c(F)c1F)OC(OCC)OCC.
What is the InChIKey of 1-[7-(diethoxymethoxy)hexadecyl]-2,3,4,5,6-pentafluorobenzene?
The InChIKey is YKJLHQJKGVVMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43F5O3/c1-4-7-8-9-10-11-14-17-20(35-27(33-5-2)34-6-3)18-15-12-13-16-19-21-22(28)24(30)26(32)25(31)23(21)29/h20,27H,4-19H2,1-3H3.
What are the key properties of 1-[7-(diethoxymethoxy)hexadecyl]-2,3,4,5,6-pentafluorobenzene?
1-[7-(diethoxymethoxy)hexadecyl]-2,3,4,5,6-pentafluorobenzene has a molecular weight of 510.63 g/mol, XLogP of 8.76, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(diethoxymethoxy)hexadecyl]-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 152535198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).