1,1-dimethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol

C28H45F5O3 — CID 150937440

IUPAC1,1-dimethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol
SMILESCCCCCCCCC(CCCCCCCCCCc1c(F)c(F)c(F)c(F)c1F)C(O)(OC)OC
InChIInChI=1S/C28H45F5O3/c1-4-5-6-7-12-15-18-21(28(34,35-2)36-3)19-16-13-10-8-9-11-14-17-20-22-23(29)25(31)27(33)26(32)24(22)30/h21,34H,4-20H2,1-3H3
InChIKeyLHICFILJDSOXGF-UHFFFAOYSA-N
MW524.66 g/mol
LogP8.74
Rot. Bonds21

About 1,1-dimethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol

1,1-dimethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol (PubChem CID 150937440) has the molecular formula C28H45F5O3 and a molecular weight of 524.66 g/mol. Its IUPAC name is 1,1-dimethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol.

Molecular Properties

Compound Name1,1-dimethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol
PubChem CID150937440
Molecular FormulaC28H45F5O3
Molecular Weight524.66 g/mol
Exact Mass524.33
IUPAC Name1,1-dimethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol
SMILESCCCCCCCCC(CCCCCCCCCCc1c(F)c(F)c(F)c(F)c1F)C(O)(OC)OC
InChIInChI=1S/C28H45F5O3/c1-4-5-6-7-12-15-18-21(28(34,35-2)36-3)19-16-13-10-8-9-11-14-17-20-22-23(29)25(31)27(33)26(32)24(22)30/h21,34H,4-20H2,1-3H3
InChIKeyLHICFILJDSOXGF-UHFFFAOYSA-N
XLogP8.74
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 58.74
H-Bond Donors ≤ 51
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

1,1-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
2-[5-(2,3,4,5,6-pentafluorophenyl)pentyl]-1,1-di(propan-2-yloxy)decan-1-ol
CID 151900182
1-[11-(1,1-dimethoxypropyl)nonadecyl]-2,3,4,5,6-pentafluorobenzene
CID 151173394
1-[9-[dimethoxy(propan-2-yloxy)methyl]heptadecyl]-2,3,4,5,6-pentafluorobenzene
CID 151377315
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
argon;1,2,3,4,5-pentafluoro-6-pentylbenzene;hydrofluoride
CID 158257031
1-[7-(diethoxymethoxy)hexadecyl]-2,3,4,5,6-pentafluorobenzene
CID 152535198
1,1-diethoxy-2-[3-(2,3,4,5,6-pentafluoroanilino)propyl]decan-1-ol
CID 150824595
2-[4-(1,1-dimethoxypropyl)dodecyl]-1,3,5-trifluorobenzene
CID 150129703

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol?
The IUPAC name of 1,1-dimethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol (CID 150937440) is 1,1-dimethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol.
What is the SMILES notation for 1,1-dimethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol?
The canonical SMILES for 1,1-dimethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol is CCCCCCCCC(CCCCCCCCCCc1c(F)c(F)c(F)c(F)c1F)C(O)(OC)OC.
What is the InChIKey of 1,1-dimethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol?
The InChIKey is LHICFILJDSOXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45F5O3/c1-4-5-6-7-12-15-18-21(28(34,35-2)36-3)19-16-13-10-8-9-11-14-17-20-22-23(29)25(31)27(33)26(32)24(22)30/h21,34H,4-20H2,1-3H3.
What are the key properties of 1,1-dimethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol?
1,1-dimethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol has a molecular weight of 524.66 g/mol, XLogP of 8.74, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol is sourced from PubChem (CID 150937440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).