1-[3-[dimethoxy(propan-2-yloxy)methyl]undecyl]-3-fluorobenzene

C23H39FO3 — CID 152707471

IUPAC1-[3-[dimethoxy(propan-2-yloxy)methyl]undecyl]-3-fluorobenzene
SMILESCCCCCCCCC(CCc1cccc(F)c1)C(OC)(OC)OC(C)C
InChIInChI=1S/C23H39FO3/c1-6-7-8-9-10-11-14-21(23(25-4,26-5)27-19(2)3)17-16-20-13-12-15-22(24)18-20/h12-13,15,18-19,21H,6-11,14,16-17H2,1-5H3
InChIKeyZSWSUDSZMLZRFG-UHFFFAOYSA-N
MW382.56 g/mol
LogP6.50
Rot. Bonds15

About 1-[3-[dimethoxy(propan-2-yloxy)methyl]undecyl]-3-fluorobenzene

1-[3-[dimethoxy(propan-2-yloxy)methyl]undecyl]-3-fluorobenzene (PubChem CID 152707471) has the molecular formula C23H39FO3 and a molecular weight of 382.56 g/mol. Its IUPAC name is 1-[3-[dimethoxy(propan-2-yloxy)methyl]undecyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-[3-[dimethoxy(propan-2-yloxy)methyl]undecyl]-3-fluorobenzene
PubChem CID152707471
Molecular FormulaC23H39FO3
Molecular Weight382.56 g/mol
Exact Mass382.29
IUPAC Name1-[3-[dimethoxy(propan-2-yloxy)methyl]undecyl]-3-fluorobenzene
SMILESCCCCCCCCC(CCc1cccc(F)c1)C(OC)(OC)OC(C)C
InChIInChI=1S/C23H39FO3/c1-6-7-8-9-10-11-14-21(23(25-4,26-5)27-19(2)3)17-16-20-13-12-15-22(24)18-20/h12-13,15,18-19,21H,6-11,14,16-17H2,1-5H3
InChIKeyZSWSUDSZMLZRFG-UHFFFAOYSA-N
XLogP6.50
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.56
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-3-[3-(tripropoxymethyl)undecyl]benzene
CID 172707034
1-fluoro-3-[3-(2-methoxypropan-2-yl)undecyl]benzene
CID 150178720
1-[4-[dimethoxy(propan-2-yloxy)methyl]dodecyl]-4-fluorobenzene
CID 150117713
1-fluoro-3-[7-(triethoxymethyl)pentadecyl]benzene
CID 172751050
1-(1-iodoethyl)-3-[3-(trimethoxymethyl)undecyl]benzene
CID 151007142
1-fluoro-4-[3-(trimethoxymethyl)undecyl]benzene
CID 150959442
3-(trimethoxymethyl)decylbenzene
CID 151123781
1-[9-[dimethoxy(propan-2-yloxy)methyl]heptadecyl]-2,3,4,5,6-pentafluorobenzene
CID 151377315
1-(trifluoromethyl)-4-[3-[tri(propan-2-yloxy)methyl]undecyl]benzene
CID 150856702
1-[5-[di(propan-2-yloxy)methoxy]tetradecyl]-3-fluorobenzene
CID 151769004
1,2,3-trifluoro-5-[6-(trimethoxymethyl)tetradecyl]benzene
CID 151729721
1,2,3,4,5-pentafluoro-6-[5-[tri(propan-2-yloxy)methyl]tridecyl]benzene
CID 150781064

Frequently Asked Questions

What is the IUPAC name of 1-[3-[dimethoxy(propan-2-yloxy)methyl]undecyl]-3-fluorobenzene?
The IUPAC name of 1-[3-[dimethoxy(propan-2-yloxy)methyl]undecyl]-3-fluorobenzene (CID 152707471) is 1-[3-[dimethoxy(propan-2-yloxy)methyl]undecyl]-3-fluorobenzene.
What is the SMILES notation for 1-[3-[dimethoxy(propan-2-yloxy)methyl]undecyl]-3-fluorobenzene?
The canonical SMILES for 1-[3-[dimethoxy(propan-2-yloxy)methyl]undecyl]-3-fluorobenzene is CCCCCCCCC(CCc1cccc(F)c1)C(OC)(OC)OC(C)C.
What is the InChIKey of 1-[3-[dimethoxy(propan-2-yloxy)methyl]undecyl]-3-fluorobenzene?
The InChIKey is ZSWSUDSZMLZRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39FO3/c1-6-7-8-9-10-11-14-21(23(25-4,26-5)27-19(2)3)17-16-20-13-12-15-22(24)18-20/h12-13,15,18-19,21H,6-11,14,16-17H2,1-5H3.
What are the key properties of 1-[3-[dimethoxy(propan-2-yloxy)methyl]undecyl]-3-fluorobenzene?
1-[3-[dimethoxy(propan-2-yloxy)methyl]undecyl]-3-fluorobenzene has a molecular weight of 382.56 g/mol, XLogP of 6.50, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[dimethoxy(propan-2-yloxy)methyl]undecyl]-3-fluorobenzene is sourced from PubChem (CID 152707471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).