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

C30H49F5O3 — CID 150317505

IUPAC1,1-diethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol
SMILESCCCCCCCCC(CCCCCCCCCCc1c(F)c(F)c(F)c(F)c1F)C(O)(OCC)OCC
InChIInChI=1S/C30H49F5O3/c1-4-7-8-9-14-17-20-23(30(36,37-5-2)38-6-3)21-18-15-12-10-11-13-16-19-22-24-25(31)27(33)29(35)28(34)26(24)32/h23,36H,4-22H2,1-3H3
InChIKeyGMXOUSLYGMTDSP-UHFFFAOYSA-N
MW552.71 g/mol
LogP9.52
Rot. Bonds23

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

1,1-diethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol (PubChem CID 150317505) has the molecular formula C30H49F5O3 and a molecular weight of 552.71 g/mol. Its IUPAC name is 1,1-diethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol.

Molecular Properties

Compound Name1,1-diethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol
PubChem CID150317505
Molecular FormulaC30H49F5O3
Molecular Weight552.71 g/mol
Exact Mass552.36
IUPAC Name1,1-diethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol
SMILESCCCCCCCCC(CCCCCCCCCCc1c(F)c(F)c(F)c(F)c1F)C(O)(OCC)OCC
InChIInChI=1S/C30H49F5O3/c1-4-7-8-9-14-17-20-23(30(36,37-5-2)38-6-3)21-18-15-12-10-11-13-16-19-22-24-25(31)27(33)29(35)28(34)26(24)32/h23,36H,4-22H2,1-3H3
InChIKeyGMXOUSLYGMTDSP-UHFFFAOYSA-N
XLogP9.52
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.71
LogP ≤ 59.52
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-dimethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol
CID 150937440
2-[5-(2,3,4,5,6-pentafluorophenyl)pentyl]-1,1-di(propan-2-yloxy)decan-1-ol
CID 151900182
1-[6-(1,1-diethoxyethyl)tetradecyl]-2,3,4,5,6-pentafluorobenzene
CID 151908395
1,1-diethoxy-2-[3-(2,3,4,5,6-pentafluoroanilino)propyl]decan-1-ol
CID 150824595
1,2,3,4,5-pentafluoro-6-[11-(tripropoxymethyl)nonadecyl]benzene
CID 172758790
1,1-diethoxy-2-[2-(2,4,5-trifluorophenyl)ethyl]decan-1-ol
CID 152537274
1,1-diethoxy-2-(3-sulfanylpropyl)decan-1-ol
CID 150178419
1,2,3,4,5-pentafluoro-6-[5-[tri(propan-2-yloxy)methyl]tridecyl]benzene
CID 150781064
1-[11-(1,1-dimethoxypropyl)nonadecyl]-2,3,4,5,6-pentafluorobenzene
CID 151173394
2-[3-(3,4-difluorophenyl)propyl]-1,1-diethoxydecan-1-ol
CID 152503932
1-[5-[diethoxy(hydroxy)methyl]tridecyl]-3-(2,3,4,5,6-pentafluorophenyl)urea
CID 151465673

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol?
The IUPAC name of 1,1-diethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol (CID 150317505) is 1,1-diethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol.
What is the SMILES notation for 1,1-diethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol?
The canonical SMILES for 1,1-diethoxy-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)(OCC)OCC.
What is the InChIKey of 1,1-diethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol?
The InChIKey is GMXOUSLYGMTDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49F5O3/c1-4-7-8-9-14-17-20-23(30(36,37-5-2)38-6-3)21-18-15-12-10-11-13-16-19-22-24-25(31)27(33)29(35)28(34)26(24)32/h23,36H,4-22H2,1-3H3.
What are the key properties of 1,1-diethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol?
1,1-diethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol has a molecular weight of 552.71 g/mol, XLogP of 9.52, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol is sourced from PubChem (CID 150317505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).