2-[4-[5-[5-(1-aminoethoxy)-3,3-dimethylpentan-2-yl]oxy-2-iodo-3,3-dimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl propanoate

C27H54INO6 — CID 138627701

About 2-[4-[5-[5-(1-aminoethoxy)-3,3-dimethylpentan-2-yl]oxy-2-iodo-3,3-dimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl propanoate

2-[4-[5-[5-(1-aminoethoxy)-3,3-dimethylpentan-2-yl]oxy-2-iodo-3,3-dimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl propanoate (PubChem CID 138627701) has the molecular formula C27H54INO6 and a molecular weight of 615.63 g/mol. Its IUPAC name is 2-[4-[5-[5-(1-aminoethoxy)-3,3-dimethylpentan-2-yl]oxy-2-iodo-3,3-dimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl propanoate.

Molecular Properties

• Compound Name: 2-[4-[5-[5-(1-aminoethoxy)-3,3-dimethylpentan-2-yl]oxy-2-iodo-3,3-dimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl propanoate
• PubChem CID: 138627701
• Molecular Formula: C27H54INO6
• Molecular Weight: 615.63 g/mol
• Exact Mass: 615.30
• IUPAC Name: 2-[4-[5-[5-(1-aminoethoxy)-3,3-dimethylpentan-2-yl]oxy-2-iodo-3,3-dimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl propanoate
• SMILES: CCC(=O)OCCOC(C)(C)CCOC(C)(I)C(C)(C)CC(C)OC(C)C(C)(C)CCOC(C)N
• InChI: InChI=1S/C27H54INO6/c1-12-23(30)32-17-18-33-26(9,10)14-16-34-27(11,28)25(7,8)19-20(2)35-21(3)24(5,6)13-15-31-22(4)29/h20-22H,12-19,29H2,1-11H3
• InChIKey: OLWDGYQNTLVJNI-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 89.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.63
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[5-(1-aminoethoxy)-3,3-dimethylpentan-2-yl]oxy-2-iodo-3,3-dimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl propanoate?

The IUPAC name of 2-[4-[5-[5-(1-aminoethoxy)-3,3-dimethylpentan-2-yl]oxy-2-iodo-3,3-dimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl propanoate (CID 138627701) is 2-[4-[5-[5-(1-aminoethoxy)-3,3-dimethylpentan-2-yl]oxy-2-iodo-3,3-dimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl propanoate.

What is the SMILES notation for 2-[4-[5-[5-(1-aminoethoxy)-3,3-dimethylpentan-2-yl]oxy-2-iodo-3,3-dimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl propanoate?

The canonical SMILES for 2-[4-[5-[5-(1-aminoethoxy)-3,3-dimethylpentan-2-yl]oxy-2-iodo-3,3-dimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl propanoate is CCC(=O)OCCOC(C)(C)CCOC(C)(I)C(C)(C)CC(C)OC(C)C(C)(C)CCOC(C)N.

What is the InChIKey of 2-[4-[5-[5-(1-aminoethoxy)-3,3-dimethylpentan-2-yl]oxy-2-iodo-3,3-dimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl propanoate?

The InChIKey is OLWDGYQNTLVJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54INO6/c1-12-23(30)32-17-18-33-26(9,10)14-16-34-27(11,28)25(7,8)19-20(2)35-21(3)24(5,6)13-15-31-22(4)29/h20-22H,12-19,29H2,1-11H3.

What are the key properties of 2-[4-[5-[5-(1-aminoethoxy)-3,3-dimethylpentan-2-yl]oxy-2-iodo-3,3-dimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl propanoate?

2-[4-[5-[5-(1-aminoethoxy)-3,3-dimethylpentan-2-yl]oxy-2-iodo-3,3-dimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl propanoate has a molecular weight of 615.63 g/mol, XLogP of 6.24, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[5-(1-aminoethoxy)-3,3-dimethylpentan-2-yl]oxy-2-iodo-3,3-dimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl propanoate is sourced from PubChem (CID 138627701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).