7-iodo-2-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]methyl]heptan-1-ol

C33H57IN2O6 — CID 19986063

IUPAC7-iodo-2-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]methyl]heptan-1-ol
SMILESCCCCCCCCCCCCCCCc1cc(OCC(COCC(CO)CCCCCI)Oc2cc(C)on2)no1
InChIInChI=1S/C33H57IN2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-20-30-23-32(35-42-30)39-27-31(40-33-22-28(2)41-36-33)26-38-25-29(24-37)19-16-15-18-21-34/h22-23,29,31,37H,3-21,24-27H2,1-2H3
InChIKeyBDPVFDNKMUXXFS-UHFFFAOYSA-N
MW704.73 g/mol
LogP9.05
Rot. Bonds29

About 7-iodo-2-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]methyl]heptan-1-ol

7-iodo-2-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]methyl]heptan-1-ol (PubChem CID 19986063) has the molecular formula C33H57IN2O6 and a molecular weight of 704.73 g/mol. Its IUPAC name is 7-iodo-2-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]methyl]heptan-1-ol.

Molecular Properties

Compound Name7-iodo-2-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]methyl]heptan-1-ol
PubChem CID19986063
Molecular FormulaC33H57IN2O6
Molecular Weight704.73 g/mol
Exact Mass704.33
IUPAC Name7-iodo-2-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]methyl]heptan-1-ol
SMILESCCCCCCCCCCCCCCCc1cc(OCC(COCC(CO)CCCCCI)Oc2cc(C)on2)no1
InChIInChI=1S/C33H57IN2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-20-30-23-32(35-42-30)39-27-31(40-33-22-28(2)41-36-33)26-38-25-29(24-37)19-16-15-18-21-34/h22-23,29,31,37H,3-21,24-27H2,1-2H3
InChIKeyBDPVFDNKMUXXFS-UHFFFAOYSA-N
XLogP9.05
TPSA99.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.73
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-iodo-2-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]methyl]heptan-1-ol?
The IUPAC name of 7-iodo-2-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]methyl]heptan-1-ol (CID 19986063) is 7-iodo-2-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]methyl]heptan-1-ol.
What is the SMILES notation for 7-iodo-2-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]methyl]heptan-1-ol?
The canonical SMILES for 7-iodo-2-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]methyl]heptan-1-ol is CCCCCCCCCCCCCCCc1cc(OCC(COCC(CO)CCCCCI)Oc2cc(C)on2)no1.
What is the InChIKey of 7-iodo-2-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]methyl]heptan-1-ol?
The InChIKey is BDPVFDNKMUXXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57IN2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-20-30-23-32(35-42-30)39-27-31(40-33-22-28(2)41-36-33)26-38-25-29(24-37)19-16-15-18-21-34/h22-23,29,31,37H,3-21,24-27H2,1-2H3.
What are the key properties of 7-iodo-2-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]methyl]heptan-1-ol?
7-iodo-2-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]methyl]heptan-1-ol has a molecular weight of 704.73 g/mol, XLogP of 9.05, 29 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-2-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[(5-pentadecyl-1,2-oxazol-3-yl)oxy]propoxy]methyl]heptan-1-ol is sourced from PubChem (CID 19986063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).