1-[4-[dimethoxy(propan-2-yloxy)methyl]dodecyl]-4-fluorobenzene

C24H41FO3 — CID 150117713

IUPAC1-[4-[dimethoxy(propan-2-yloxy)methyl]dodecyl]-4-fluorobenzene
SMILESCCCCCCCCC(CCCc1ccc(F)cc1)C(OC)(OC)OC(C)C
InChIInChI=1S/C24H41FO3/c1-6-7-8-9-10-11-14-22(24(26-4,27-5)28-20(2)3)15-12-13-21-16-18-23(25)19-17-21/h16-20,22H,6-15H2,1-5H3
InChIKeyDYPGSJHINCLRDP-UHFFFAOYSA-N
MW396.59 g/mol
LogP6.89
Rot. Bonds16

About 1-[4-[dimethoxy(propan-2-yloxy)methyl]dodecyl]-4-fluorobenzene

1-[4-[dimethoxy(propan-2-yloxy)methyl]dodecyl]-4-fluorobenzene (PubChem CID 150117713) has the molecular formula C24H41FO3 and a molecular weight of 396.59 g/mol. Its IUPAC name is 1-[4-[dimethoxy(propan-2-yloxy)methyl]dodecyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[4-[dimethoxy(propan-2-yloxy)methyl]dodecyl]-4-fluorobenzene
PubChem CID150117713
Molecular FormulaC24H41FO3
Molecular Weight396.59 g/mol
Exact Mass396.30
IUPAC Name1-[4-[dimethoxy(propan-2-yloxy)methyl]dodecyl]-4-fluorobenzene
SMILESCCCCCCCCC(CCCc1ccc(F)cc1)C(OC)(OC)OC(C)C
InChIInChI=1S/C24H41FO3/c1-6-7-8-9-10-11-14-22(24(26-4,27-5)28-20(2)3)15-12-13-21-16-18-23(25)19-17-21/h16-20,22H,6-15H2,1-5H3
InChIKeyDYPGSJHINCLRDP-UHFFFAOYSA-N
XLogP6.89
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.59
LogP ≤ 56.89
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-4-[3-(trimethoxymethyl)undecyl]benzene
CID 150959442
1-[3-[dimethoxy(propan-2-yloxy)methyl]undecyl]-3-fluorobenzene
CID 152707471
1-[6-(1,1-dimethoxyethyl)tetradecyl]-4-fluorobenzene
CID 150917008
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
1,2,3-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
3-(trimethoxymethyl)decylbenzene
CID 151123781
1-(8-methylnonyl)-4-pentylbenzene
CID 158864216
1-(6-methylheptyl)-4-pentylbenzene
CID 158425503
5-[4-(1,1-dimethoxypropyl)dodecyl]-1,2,3-trifluorobenzene
CID 150057773
1-[4-(1,1-dimethoxypropyl)dodecyl]-4-(trifluoromethyl)benzene
CID 152548606

Frequently Asked Questions

What is the IUPAC name of 1-[4-[dimethoxy(propan-2-yloxy)methyl]dodecyl]-4-fluorobenzene?
The IUPAC name of 1-[4-[dimethoxy(propan-2-yloxy)methyl]dodecyl]-4-fluorobenzene (CID 150117713) is 1-[4-[dimethoxy(propan-2-yloxy)methyl]dodecyl]-4-fluorobenzene.
What is the SMILES notation for 1-[4-[dimethoxy(propan-2-yloxy)methyl]dodecyl]-4-fluorobenzene?
The canonical SMILES for 1-[4-[dimethoxy(propan-2-yloxy)methyl]dodecyl]-4-fluorobenzene is CCCCCCCCC(CCCc1ccc(F)cc1)C(OC)(OC)OC(C)C.
What is the InChIKey of 1-[4-[dimethoxy(propan-2-yloxy)methyl]dodecyl]-4-fluorobenzene?
The InChIKey is DYPGSJHINCLRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41FO3/c1-6-7-8-9-10-11-14-22(24(26-4,27-5)28-20(2)3)15-12-13-21-16-18-23(25)19-17-21/h16-20,22H,6-15H2,1-5H3.
What are the key properties of 1-[4-[dimethoxy(propan-2-yloxy)methyl]dodecyl]-4-fluorobenzene?
1-[4-[dimethoxy(propan-2-yloxy)methyl]dodecyl]-4-fluorobenzene has a molecular weight of 396.59 g/mol, XLogP of 6.89, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[dimethoxy(propan-2-yloxy)methyl]dodecyl]-4-fluorobenzene is sourced from PubChem (CID 150117713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).