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

C33H49F9O5 — CID 102354928

IUPAC1-[(3S,4S)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxy-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)benzene
SMILESC=C[C@H](OCOCCOC)[C@H](CCCCCCCCCCCC)Oc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C33H49F9O5/c1-4-6-7-8-9-10-11-12-13-14-16-29(28(5-2)46-25-44-24-23-43-3)47-27-19-17-26(18-20-27)45-22-15-21-30(34,35)31(36,37)32(38,39)33(40,41)42/h5,17-20,28-29H,2,4,6-16,21-25H2,1,3H3/t28-,29-/m0/s1
InChIKeyQECJKSJQYSSSEW-VMPREFPWSA-N
MW696.73 g/mol
LogP10.56
Rot. Bonds28

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

1-[(3S,4S)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxy-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)benzene (PubChem CID 102354928) has the molecular formula C33H49F9O5 and a molecular weight of 696.73 g/mol. Its IUPAC name is 1-[(3S,4S)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxy-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)benzene.

Molecular Properties

Compound Name1-[(3S,4S)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxy-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)benzene
PubChem CID102354928
Molecular FormulaC33H49F9O5
Molecular Weight696.73 g/mol
Exact Mass696.34
IUPAC Name1-[(3S,4S)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxy-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)benzene
SMILESC=C[C@H](OCOCCOC)[C@H](CCCCCCCCCCCC)Oc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C33H49F9O5/c1-4-6-7-8-9-10-11-12-13-14-16-29(28(5-2)46-25-44-24-23-43-3)47-27-19-17-26(18-20-27)45-22-15-21-30(34,35)31(36,37)32(38,39)33(40,41)42/h5,17-20,28-29H,2,4,6-16,21-25H2,1,3H3/t28-,29-/m0/s1
InChIKeyQECJKSJQYSSSEW-VMPREFPWSA-N
XLogP10.56
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.73
LogP ≤ 510.56
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'}

Analyze 1-[(3S,4S)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxy-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxy-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)benzene?
The IUPAC name of 1-[(3S,4S)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxy-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)benzene (CID 102354928) is 1-[(3S,4S)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxy-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)benzene.
What is the SMILES notation for 1-[(3S,4S)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxy-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)benzene?
The canonical SMILES for 1-[(3S,4S)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxy-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)benzene is C=C[C@H](OCOCCOC)[C@H](CCCCCCCCCCCC)Oc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 1-[(3S,4S)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxy-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)benzene?
The InChIKey is QECJKSJQYSSSEW-VMPREFPWSA-N. The full InChI is InChI=1S/C33H49F9O5/c1-4-6-7-8-9-10-11-12-13-14-16-29(28(5-2)46-25-44-24-23-43-3)47-27-19-17-26(18-20-27)45-22-15-21-30(34,35)31(36,37)32(38,39)33(40,41)42/h5,17-20,28-29H,2,4,6-16,21-25H2,1,3H3/t28-,29-/m0/s1.
What are the key properties of 1-[(3S,4S)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxy-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)benzene?
1-[(3S,4S)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxy-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)benzene has a molecular weight of 696.73 g/mol, XLogP of 10.56, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxy-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)benzene is sourced from PubChem (CID 102354928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).