1-[11-(1,1-dimethoxypropyl)nonadecyl]-2,3,4,5,6-pentafluorobenzene

C30H49F5O2 — CID 151173394

IUPAC1-[11-(1,1-dimethoxypropyl)nonadecyl]-2,3,4,5,6-pentafluorobenzene
SMILESCCCCCCCCC(CCCCCCCCCCc1c(F)c(F)c(F)c(F)c1F)C(CC)(OC)OC
InChIInChI=1S/C30H49F5O2/c1-5-7-8-9-14-17-20-23(30(6-2,36-3)37-4)21-18-15-12-10-11-13-16-19-22-24-25(31)27(33)29(35)28(34)26(24)32/h23H,5-22H2,1-4H3
InChIKeyNCTJOVIQZQAZFP-UHFFFAOYSA-N
MW536.71 g/mol
LogP10.20
Rot. Bonds22

About 1-[11-(1,1-dimethoxypropyl)nonadecyl]-2,3,4,5,6-pentafluorobenzene

1-[11-(1,1-dimethoxypropyl)nonadecyl]-2,3,4,5,6-pentafluorobenzene (PubChem CID 151173394) has the molecular formula C30H49F5O2 and a molecular weight of 536.71 g/mol. Its IUPAC name is 1-[11-(1,1-dimethoxypropyl)nonadecyl]-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-[11-(1,1-dimethoxypropyl)nonadecyl]-2,3,4,5,6-pentafluorobenzene
PubChem CID151173394
Molecular FormulaC30H49F5O2
Molecular Weight536.71 g/mol
Exact Mass536.37
IUPAC Name1-[11-(1,1-dimethoxypropyl)nonadecyl]-2,3,4,5,6-pentafluorobenzene
SMILESCCCCCCCCC(CCCCCCCCCCc1c(F)c(F)c(F)c(F)c1F)C(CC)(OC)OC
InChIInChI=1S/C30H49F5O2/c1-5-7-8-9-14-17-20-23(30(6-2,36-3)37-4)21-18-15-12-10-11-13-16-19-22-24-25(31)27(33)29(35)28(34)26(24)32/h23H,5-22H2,1-4H3
InChIKeyNCTJOVIQZQAZFP-UHFFFAOYSA-N
XLogP10.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.71
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1,1-dimethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol
CID 150937440
2-[4-(1,1-dimethoxypropyl)dodecyl]-1,3,5-trifluorobenzene
CID 150129703
1-[9-[dimethoxy(propan-2-yloxy)methyl]heptadecyl]-2,3,4,5,6-pentafluorobenzene
CID 151377315
5-[4-(1,1-dimethoxypropyl)dodecyl]-1,2,3-trifluorobenzene
CID 150057773
1,2,3,4,5-pentafluoro-6-[5-[tri(propan-2-yloxy)methyl]tridecyl]benzene
CID 150781064
1-[6-(1,1-diethoxyethyl)tetradecyl]-2,3,4,5,6-pentafluorobenzene
CID 151908395
1,2,3,4,5-pentafluoro-6-[11-(tripropoxymethyl)nonadecyl]benzene
CID 172758790
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
4-[6-(1,1-dimethoxypropyl)tetradecyl]-1,2-difluorobenzene
CID 150001543
2-[5-(2,3,4,5,6-pentafluorophenyl)pentyl]-1,1-di(propan-2-yloxy)decan-1-ol
CID 151900182
1-[2-(1,1-dimethoxypropyl)decyl]-2,3,4,5-tetrafluorobenzene
CID 172834419

Frequently Asked Questions

What is the IUPAC name of 1-[11-(1,1-dimethoxypropyl)nonadecyl]-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-[11-(1,1-dimethoxypropyl)nonadecyl]-2,3,4,5,6-pentafluorobenzene (CID 151173394) is 1-[11-(1,1-dimethoxypropyl)nonadecyl]-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-[11-(1,1-dimethoxypropyl)nonadecyl]-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-[11-(1,1-dimethoxypropyl)nonadecyl]-2,3,4,5,6-pentafluorobenzene is CCCCCCCCC(CCCCCCCCCCc1c(F)c(F)c(F)c(F)c1F)C(CC)(OC)OC.
What is the InChIKey of 1-[11-(1,1-dimethoxypropyl)nonadecyl]-2,3,4,5,6-pentafluorobenzene?
The InChIKey is NCTJOVIQZQAZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49F5O2/c1-5-7-8-9-14-17-20-23(30(6-2,36-3)37-4)21-18-15-12-10-11-13-16-19-22-24-25(31)27(33)29(35)28(34)26(24)32/h23H,5-22H2,1-4H3.
What are the key properties of 1-[11-(1,1-dimethoxypropyl)nonadecyl]-2,3,4,5,6-pentafluorobenzene?
1-[11-(1,1-dimethoxypropyl)nonadecyl]-2,3,4,5,6-pentafluorobenzene has a molecular weight of 536.71 g/mol, XLogP of 10.20, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-(1,1-dimethoxypropyl)nonadecyl]-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 151173394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).