1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-[(3R,4R)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxybenzene

C37H49F17O5 — CID 102354930

IUPAC1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-[(3R,4R)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxybenzene
SMILESC=C[C@@H](OCOCCOC)[C@@H](CCCCCCCCCCCC)Oc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C37H49F17O5/c1-4-6-7-8-9-10-11-12-13-14-16-29(28(5-2)58-25-56-24-23-55-3)59-27-19-17-26(18-20-27)57-22-15-21-30(38,39)31(40,41)32(42,43)33(44,45)34(46,47)35(48,49)36(50,51)37(52,53)54/h5,17-20,28-29H,2,4,6-16,21-25H2,1,3H3/t28-,29-/m1/s1
InChIKeyMHDYNKURPNGPPC-FQLXRVMXSA-N
MW896.76 g/mol
LogP13.11
Rot. Bonds32

About 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-[(3R,4R)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxybenzene

1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-[(3R,4R)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxybenzene (PubChem CID 102354930) has the molecular formula C37H49F17O5 and a molecular weight of 896.76 g/mol. Its IUPAC name is 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-[(3R,4R)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxybenzene.

Molecular Properties

Compound Name1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-[(3R,4R)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxybenzene
PubChem CID102354930
Molecular FormulaC37H49F17O5
Molecular Weight896.76 g/mol
Exact Mass896.33
IUPAC Name1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-[(3R,4R)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxybenzene
SMILESC=C[C@@H](OCOCCOC)[C@@H](CCCCCCCCCCCC)Oc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C37H49F17O5/c1-4-6-7-8-9-10-11-12-13-14-16-29(28(5-2)58-25-56-24-23-55-3)59-27-19-17-26(18-20-27)57-22-15-21-30(38,39)31(40,41)32(42,43)33(44,45)34(46,47)35(48,49)36(50,51)37(52,53)54/h5,17-20,28-29H,2,4,6-16,21-25H2,1,3H3/t28-,29-/m1/s1
InChIKeyMHDYNKURPNGPPC-FQLXRVMXSA-N
XLogP13.11
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.76
LogP ≤ 513.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-[(3R,4R)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxybenzene?
The IUPAC name of 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-[(3R,4R)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxybenzene (CID 102354930) is 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-[(3R,4R)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxybenzene.
What is the SMILES notation for 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-[(3R,4R)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxybenzene?
The canonical SMILES for 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-[(3R,4R)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxybenzene is C=C[C@@H](OCOCCOC)[C@@H](CCCCCCCCCCCC)Oc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-[(3R,4R)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxybenzene?
The InChIKey is MHDYNKURPNGPPC-FQLXRVMXSA-N. The full InChI is InChI=1S/C37H49F17O5/c1-4-6-7-8-9-10-11-12-13-14-16-29(28(5-2)58-25-56-24-23-55-3)59-27-19-17-26(18-20-27)57-22-15-21-30(38,39)31(40,41)32(42,43)33(44,45)34(46,47)35(48,49)36(50,51)37(52,53)54/h5,17-20,28-29H,2,4,6-16,21-25H2,1,3H3/t28-,29-/m1/s1.
What are the key properties of 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-[(3R,4R)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxybenzene?
1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-[(3R,4R)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxybenzene has a molecular weight of 896.76 g/mol, XLogP of 13.11, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-[(3R,4R)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxybenzene is sourced from PubChem (CID 102354930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).