2-[4,6-bis(butoxycarbonyl)-2-ethyl-2,4-dimethylhept-6-enoyl]oxy-2-hydroxyethanesulfonic acid

C23H40O10S — CID 163613597

About 2-[4,6-bis(butoxycarbonyl)-2-ethyl-2,4-dimethylhept-6-enoyl]oxy-2-hydroxyethanesulfonic acid

2-[4,6-bis(butoxycarbonyl)-2-ethyl-2,4-dimethylhept-6-enoyl]oxy-2-hydroxyethanesulfonic acid (PubChem CID 163613597) has the molecular formula C23H40O10S and a molecular weight of 508.63 g/mol. Its IUPAC name is 2-[4,6-bis(butoxycarbonyl)-2-ethyl-2,4-dimethylhept-6-enoyl]oxy-2-hydroxyethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[4,6-bis(butoxycarbonyl)-2-ethyl-2,4-dimethylhept-6-enoyl]oxy-2-hydroxyethanesulfonic acid
• PubChem CID: 163613597
• Molecular Formula: C23H40O10S
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.23
• IUPAC Name: 2-[4,6-bis(butoxycarbonyl)-2-ethyl-2,4-dimethylhept-6-enoyl]oxy-2-hydroxyethanesulfonic acid
• SMILES: C=C(CC(C)(CC(C)(CC)C(=O)OC(O)CS(=O)(=O)O)C(=O)OCCCC)C(=O)OCCCC
• InChI: InChI=1S/C23H40O10S/c1-7-10-12-31-19(25)17(4)14-23(6,20(26)32-13-11-8-2)16-22(5,9-3)21(27)33-18(24)15-34(28,29)30/h18,24H,4,7-16H2,1-3,5-6H3,(H,28,29,30)
• InChIKey: DAIOGIGWQNQKDS-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 153.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis(butoxycarbonyl)-2-ethyl-2,4-dimethylhept-6-enoyl]oxy-2-hydroxyethanesulfonic acid?

The IUPAC name of 2-[4,6-bis(butoxycarbonyl)-2-ethyl-2,4-dimethylhept-6-enoyl]oxy-2-hydroxyethanesulfonic acid (CID 163613597) is 2-[4,6-bis(butoxycarbonyl)-2-ethyl-2,4-dimethylhept-6-enoyl]oxy-2-hydroxyethanesulfonic acid.

What is the SMILES notation for 2-[4,6-bis(butoxycarbonyl)-2-ethyl-2,4-dimethylhept-6-enoyl]oxy-2-hydroxyethanesulfonic acid?

The canonical SMILES for 2-[4,6-bis(butoxycarbonyl)-2-ethyl-2,4-dimethylhept-6-enoyl]oxy-2-hydroxyethanesulfonic acid is C=C(CC(C)(CC(C)(CC)C(=O)OC(O)CS(=O)(=O)O)C(=O)OCCCC)C(=O)OCCCC.

What is the InChIKey of 2-[4,6-bis(butoxycarbonyl)-2-ethyl-2,4-dimethylhept-6-enoyl]oxy-2-hydroxyethanesulfonic acid?

The InChIKey is DAIOGIGWQNQKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O10S/c1-7-10-12-31-19(25)17(4)14-23(6,20(26)32-13-11-8-2)16-22(5,9-3)21(27)33-18(24)15-34(28,29)30/h18,24H,4,7-16H2,1-3,5-6H3,(H,28,29,30).

What are the key properties of 2-[4,6-bis(butoxycarbonyl)-2-ethyl-2,4-dimethylhept-6-enoyl]oxy-2-hydroxyethanesulfonic acid?

2-[4,6-bis(butoxycarbonyl)-2-ethyl-2,4-dimethylhept-6-enoyl]oxy-2-hydroxyethanesulfonic acid has a molecular weight of 508.63 g/mol, XLogP of 3.18, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,6-bis(butoxycarbonyl)-2-ethyl-2,4-dimethylhept-6-enoyl]oxy-2-hydroxyethanesulfonic acid is sourced from PubChem (CID 163613597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).