1-[9-[dimethoxy(propan-2-yloxy)methyl]heptadecyl]-2,3,4,5,6-pentafluorobenzene

C29H47F5O3 — CID 151377315

IUPAC1-[9-[dimethoxy(propan-2-yloxy)methyl]heptadecyl]-2,3,4,5,6-pentafluorobenzene
SMILESCCCCCCCCC(CCCCCCCCc1c(F)c(F)c(F)c(F)c1F)C(OC)(OC)OC(C)C
InChIInChI=1S/C29H47F5O3/c1-6-7-8-9-12-15-18-22(29(35-4,36-5)37-21(2)3)19-16-13-10-11-14-17-20-23-24(30)26(32)28(34)27(33)25(23)31/h21-22H,6-20H2,1-5H3
InChIKeyORRDYKMWPZJICZ-UHFFFAOYSA-N
MW538.68 g/mol
LogP9.39
Rot. Bonds21

About 1-[9-[dimethoxy(propan-2-yloxy)methyl]heptadecyl]-2,3,4,5,6-pentafluorobenzene

1-[9-[dimethoxy(propan-2-yloxy)methyl]heptadecyl]-2,3,4,5,6-pentafluorobenzene (PubChem CID 151377315) has the molecular formula C29H47F5O3 and a molecular weight of 538.68 g/mol. Its IUPAC name is 1-[9-[dimethoxy(propan-2-yloxy)methyl]heptadecyl]-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-[9-[dimethoxy(propan-2-yloxy)methyl]heptadecyl]-2,3,4,5,6-pentafluorobenzene
PubChem CID151377315
Molecular FormulaC29H47F5O3
Molecular Weight538.68 g/mol
Exact Mass538.34
IUPAC Name1-[9-[dimethoxy(propan-2-yloxy)methyl]heptadecyl]-2,3,4,5,6-pentafluorobenzene
SMILESCCCCCCCCC(CCCCCCCCc1c(F)c(F)c(F)c(F)c1F)C(OC)(OC)OC(C)C
InChIInChI=1S/C29H47F5O3/c1-6-7-8-9-12-15-18-22(29(35-4,36-5)37-21(2)3)19-16-13-10-11-14-17-20-23-24(30)26(32)28(34)27(33)25(23)31/h21-22H,6-20H2,1-5H3
InChIKeyORRDYKMWPZJICZ-UHFFFAOYSA-N
XLogP9.39
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.68
LogP ≤ 59.39
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

1,2,3,4,5-pentafluoro-6-[5-[tri(propan-2-yloxy)methyl]tridecyl]benzene
CID 150781064
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-[4-[dimethoxy(propan-2-yloxy)methyl]dodecyl]-4-fluorobenzene
CID 150117713
1,2,3,4,5-pentafluoro-6-[11-(tripropoxymethyl)nonadecyl]benzene
CID 172758790
1,1-dimethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol
CID 150937440
1,2,3,4,5-pentafluoro-6-[4-[tri(propan-2-yloxy)methyl]dodecan-2-yl]benzene
CID 150407829
1-[6-(1,1-diethoxyethyl)tetradecyl]-2,3,4,5,6-pentafluorobenzene
CID 151908395
1-[3-[dimethoxy(propan-2-yloxy)methyl]undecyl]-3-fluorobenzene
CID 152707471
1,2,3-trifluoro-5-[6-(trimethoxymethyl)tetradecyl]benzene
CID 151729721
6-(trimethoxymethyl)tridecane
CID 151806345
1,1-diethoxy-2-[7-(2,3,4,5,6-pentafluorophenyl)heptyl]decan-1-ol
CID 151896804

Frequently Asked Questions

What is the IUPAC name of 1-[9-[dimethoxy(propan-2-yloxy)methyl]heptadecyl]-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-[9-[dimethoxy(propan-2-yloxy)methyl]heptadecyl]-2,3,4,5,6-pentafluorobenzene (CID 151377315) is 1-[9-[dimethoxy(propan-2-yloxy)methyl]heptadecyl]-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-[9-[dimethoxy(propan-2-yloxy)methyl]heptadecyl]-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-[9-[dimethoxy(propan-2-yloxy)methyl]heptadecyl]-2,3,4,5,6-pentafluorobenzene is CCCCCCCCC(CCCCCCCCc1c(F)c(F)c(F)c(F)c1F)C(OC)(OC)OC(C)C.
What is the InChIKey of 1-[9-[dimethoxy(propan-2-yloxy)methyl]heptadecyl]-2,3,4,5,6-pentafluorobenzene?
The InChIKey is ORRDYKMWPZJICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47F5O3/c1-6-7-8-9-12-15-18-22(29(35-4,36-5)37-21(2)3)19-16-13-10-11-14-17-20-23-24(30)26(32)28(34)27(33)25(23)31/h21-22H,6-20H2,1-5H3.
What are the key properties of 1-[9-[dimethoxy(propan-2-yloxy)methyl]heptadecyl]-2,3,4,5,6-pentafluorobenzene?
1-[9-[dimethoxy(propan-2-yloxy)methyl]heptadecyl]-2,3,4,5,6-pentafluorobenzene has a molecular weight of 538.68 g/mol, XLogP of 9.39, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[dimethoxy(propan-2-yloxy)methyl]heptadecyl]-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 151377315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).