2-[1-[4,6-bis(butoxycarbonyl)-2-ethyl-4-methylhept-6-enoxy]-3-(4-nonylphenoxy)propan-2-yl]oxyethyl sulfate

C40H67O11S- — CID 164705643

About 2-[1-[4,6-bis(butoxycarbonyl)-2-ethyl-4-methylhept-6-enoxy]-3-(4-nonylphenoxy)propan-2-yl]oxyethyl sulfate

2-[1-[4,6-bis(butoxycarbonyl)-2-ethyl-4-methylhept-6-enoxy]-3-(4-nonylphenoxy)propan-2-yl]oxyethyl sulfate (PubChem CID 164705643) has the molecular formula C40H67O11S- and a molecular weight of 756.03 g/mol. Its IUPAC name is 2-[1-[4,6-bis(butoxycarbonyl)-2-ethyl-4-methylhept-6-enoxy]-3-(4-nonylphenoxy)propan-2-yl]oxyethyl sulfate.

Molecular Properties

• Compound Name: 2-[1-[4,6-bis(butoxycarbonyl)-2-ethyl-4-methylhept-6-enoxy]-3-(4-nonylphenoxy)propan-2-yl]oxyethyl sulfate
• PubChem CID: 164705643
• Molecular Formula: C40H67O11S-
• Molecular Weight: 756.03 g/mol
• Exact Mass: 755.44
• IUPAC Name: 2-[1-[4,6-bis(butoxycarbonyl)-2-ethyl-4-methylhept-6-enoxy]-3-(4-nonylphenoxy)propan-2-yl]oxyethyl sulfate
• SMILES: C=C(CC(C)(CC(CC)COCC(COc1ccc(CCCCCCCCC)cc1)OCCOS(=O)(=O)[O-])C(=O)OCCCC)C(=O)OCCCC
• InChI: InChI=1S/C40H68O11S/c1-7-11-14-15-16-17-18-19-35-20-22-36(23-21-35)50-32-37(47-26-27-51-52(43,44)45)31-46-30-34(10-4)29-40(6,39(42)49-25-13-9-3)28-33(5)38(41)48-24-12-8-2/h20-23,34,37H,5,7-19,24-32H2,1-4,6H3,(H,43,44,45)/p-1
• InChIKey: HYDRXWDQUCTQLO-UHFFFAOYSA-M
• XLogP: 8.29
• TPSA: 146.72 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 33
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.03
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4,6-bis(butoxycarbonyl)-2-ethyl-4-methylhept-6-enoxy]-3-(4-nonylphenoxy)propan-2-yl]oxyethyl sulfate?

The IUPAC name of 2-[1-[4,6-bis(butoxycarbonyl)-2-ethyl-4-methylhept-6-enoxy]-3-(4-nonylphenoxy)propan-2-yl]oxyethyl sulfate (CID 164705643) is 2-[1-[4,6-bis(butoxycarbonyl)-2-ethyl-4-methylhept-6-enoxy]-3-(4-nonylphenoxy)propan-2-yl]oxyethyl sulfate.

What is the SMILES notation for 2-[1-[4,6-bis(butoxycarbonyl)-2-ethyl-4-methylhept-6-enoxy]-3-(4-nonylphenoxy)propan-2-yl]oxyethyl sulfate?

The canonical SMILES for 2-[1-[4,6-bis(butoxycarbonyl)-2-ethyl-4-methylhept-6-enoxy]-3-(4-nonylphenoxy)propan-2-yl]oxyethyl sulfate is C=C(CC(C)(CC(CC)COCC(COc1ccc(CCCCCCCCC)cc1)OCCOS(=O)(=O)[O-])C(=O)OCCCC)C(=O)OCCCC.

What is the InChIKey of 2-[1-[4,6-bis(butoxycarbonyl)-2-ethyl-4-methylhept-6-enoxy]-3-(4-nonylphenoxy)propan-2-yl]oxyethyl sulfate?

The InChIKey is HYDRXWDQUCTQLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H68O11S/c1-7-11-14-15-16-17-18-19-35-20-22-36(23-21-35)50-32-37(47-26-27-51-52(43,44)45)31-46-30-34(10-4)29-40(6,39(42)49-25-13-9-3)28-33(5)38(41)48-24-12-8-2/h20-23,34,37H,5,7-19,24-32H2,1-4,6H3,(H,43,44,45)/p-1.

What are the key properties of 2-[1-[4,6-bis(butoxycarbonyl)-2-ethyl-4-methylhept-6-enoxy]-3-(4-nonylphenoxy)propan-2-yl]oxyethyl sulfate?

2-[1-[4,6-bis(butoxycarbonyl)-2-ethyl-4-methylhept-6-enoxy]-3-(4-nonylphenoxy)propan-2-yl]oxyethyl sulfate has a molecular weight of 756.03 g/mol, XLogP of 8.29, 33 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4,6-bis(butoxycarbonyl)-2-ethyl-4-methylhept-6-enoxy]-3-(4-nonylphenoxy)propan-2-yl]oxyethyl sulfate is sourced from PubChem (CID 164705643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).