1-[(3R,4S)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxy-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)benzene

C35H49F13O5 — CID 102354929

IUPAC1-[(3R,4S)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxy-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)benzene
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)F)cc1
InChIInChI=1S/C35H49F13O5/c1-4-6-7-8-9-10-11-12-13-14-16-29(28(5-2)52-25-50-24-23-49-3)53-27-19-17-26(18-20-27)51-22-15-21-30(36,37)31(38,39)32(40,41)33(42,43)34(44,45)35(46,47)48/h5,17-20,28-29H,2,4,6-16,21-25H2,1,3H3/t28-,29+/m1/s1
InChIKeyYBLMHMAMFBKGAN-WDYNHAJCSA-N
MW796.75 g/mol
LogP11.83
Rot. Bonds30

About 1-[(3R,4S)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxy-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)benzene

1-[(3R,4S)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxy-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)benzene (PubChem CID 102354929) has the molecular formula C35H49F13O5 and a molecular weight of 796.75 g/mol. Its IUPAC name is 1-[(3R,4S)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxy-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)benzene.

Molecular Properties

Compound Name1-[(3R,4S)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxy-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)benzene
PubChem CID102354929
Molecular FormulaC35H49F13O5
Molecular Weight796.75 g/mol
Exact Mass796.34
IUPAC Name1-[(3R,4S)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxy-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)benzene
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)F)cc1
InChIInChI=1S/C35H49F13O5/c1-4-6-7-8-9-10-11-12-13-14-16-29(28(5-2)52-25-50-24-23-49-3)53-27-19-17-26(18-20-27)51-22-15-21-30(36,37)31(38,39)32(40,41)33(42,43)34(44,45)35(46,47)48/h5,17-20,28-29H,2,4,6-16,21-25H2,1,3H3/t28-,29+/m1/s1
InChIKeyYBLMHMAMFBKGAN-WDYNHAJCSA-N
XLogP11.83
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.75
LogP ≤ 511.83
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-[(3R,4S)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxy-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)benzene?
The IUPAC name of 1-[(3R,4S)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxy-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)benzene (CID 102354929) is 1-[(3R,4S)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxy-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)benzene.
What is the SMILES notation for 1-[(3R,4S)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxy-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)benzene?
The canonical SMILES for 1-[(3R,4S)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxy-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)benzene 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)F)cc1.
What is the InChIKey of 1-[(3R,4S)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxy-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)benzene?
The InChIKey is YBLMHMAMFBKGAN-WDYNHAJCSA-N. The full InChI is InChI=1S/C35H49F13O5/c1-4-6-7-8-9-10-11-12-13-14-16-29(28(5-2)52-25-50-24-23-49-3)53-27-19-17-26(18-20-27)51-22-15-21-30(36,37)31(38,39)32(40,41)33(42,43)34(44,45)35(46,47)48/h5,17-20,28-29H,2,4,6-16,21-25H2,1,3H3/t28-,29+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxy-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)benzene?
1-[(3R,4S)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxy-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)benzene has a molecular weight of 796.75 g/mol, XLogP of 11.83, 30 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxy-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)benzene is sourced from PubChem (CID 102354929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).