ethyl 2,2-dimethylbutanoate;2-[3-[3-(2-ethylhexoxy)-2,2-dimethyl-3-oxopropyl]sulfanylpropanoyloxy]ethyl 2,2-dimethylbutanoate

C32H60O8S — CID 91526798

About ethyl 2,2-dimethylbutanoate;2-[3-[3-(2-ethylhexoxy)-2,2-dimethyl-3-oxopropyl]sulfanylpropanoyloxy]ethyl 2,2-dimethylbutanoate

ethyl 2,2-dimethylbutanoate;2-[3-[3-(2-ethylhexoxy)-2,2-dimethyl-3-oxopropyl]sulfanylpropanoyloxy]ethyl 2,2-dimethylbutanoate (PubChem CID 91526798) has the molecular formula C32H60O8S and a molecular weight of 604.89 g/mol. Its IUPAC name is ethyl 2,2-dimethylbutanoate;2-[3-[3-(2-ethylhexoxy)-2,2-dimethyl-3-oxopropyl]sulfanylpropanoyloxy]ethyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: ethyl 2,2-dimethylbutanoate;2-[3-[3-(2-ethylhexoxy)-2,2-dimethyl-3-oxopropyl]sulfanylpropanoyloxy]ethyl 2,2-dimethylbutanoate
• PubChem CID: 91526798
• Molecular Formula: C32H60O8S
• Molecular Weight: 604.89 g/mol
• Exact Mass: 604.40
• IUPAC Name: ethyl 2,2-dimethylbutanoate;2-[3-[3-(2-ethylhexoxy)-2,2-dimethyl-3-oxopropyl]sulfanylpropanoyloxy]ethyl 2,2-dimethylbutanoate
• SMILES: CCCCC(CC)COC(=O)C(C)(C)CSCCC(=O)OCCOC(=O)C(C)(C)CC.CCOC(=O)C(C)(C)CC
• InChI: InChI=1S/C24H44O6S.C8H16O2/c1-8-11-12-19(9-2)17-30-22(27)24(6,7)18-31-16-13-20(25)28-14-15-29-21(26)23(4,5)10-3;1-5-8(3,4)7(9)10-6-2/h19H,8-18H2,1-7H3;5-6H2,1-4H3
• InChIKey: MDDXQJVNIWGNED-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 105.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.89
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
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'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethylbutanoate;2-[3-[3-(2-ethylhexoxy)-2,2-dimethyl-3-oxopropyl]sulfanylpropanoyloxy]ethyl 2,2-dimethylbutanoate?

The IUPAC name of ethyl 2,2-dimethylbutanoate;2-[3-[3-(2-ethylhexoxy)-2,2-dimethyl-3-oxopropyl]sulfanylpropanoyloxy]ethyl 2,2-dimethylbutanoate (CID 91526798) is ethyl 2,2-dimethylbutanoate;2-[3-[3-(2-ethylhexoxy)-2,2-dimethyl-3-oxopropyl]sulfanylpropanoyloxy]ethyl 2,2-dimethylbutanoate.

What is the SMILES notation for ethyl 2,2-dimethylbutanoate;2-[3-[3-(2-ethylhexoxy)-2,2-dimethyl-3-oxopropyl]sulfanylpropanoyloxy]ethyl 2,2-dimethylbutanoate?

The canonical SMILES for ethyl 2,2-dimethylbutanoate;2-[3-[3-(2-ethylhexoxy)-2,2-dimethyl-3-oxopropyl]sulfanylpropanoyloxy]ethyl 2,2-dimethylbutanoate is CCCCC(CC)COC(=O)C(C)(C)CSCCC(=O)OCCOC(=O)C(C)(C)CC.CCOC(=O)C(C)(C)CC.

What is the InChIKey of ethyl 2,2-dimethylbutanoate;2-[3-[3-(2-ethylhexoxy)-2,2-dimethyl-3-oxopropyl]sulfanylpropanoyloxy]ethyl 2,2-dimethylbutanoate?

The InChIKey is MDDXQJVNIWGNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O6S.C8H16O2/c1-8-11-12-19(9-2)17-30-22(27)24(6,7)18-31-16-13-20(25)28-14-15-29-21(26)23(4,5)10-3;1-5-8(3,4)7(9)10-6-2/h19H,8-18H2,1-7H3;5-6H2,1-4H3.

What are the key properties of ethyl 2,2-dimethylbutanoate;2-[3-[3-(2-ethylhexoxy)-2,2-dimethyl-3-oxopropyl]sulfanylpropanoyloxy]ethyl 2,2-dimethylbutanoate?

ethyl 2,2-dimethylbutanoate;2-[3-[3-(2-ethylhexoxy)-2,2-dimethyl-3-oxopropyl]sulfanylpropanoyloxy]ethyl 2,2-dimethylbutanoate has a molecular weight of 604.89 g/mol, XLogP of 7.40, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2,2-dimethylbutanoate;2-[3-[3-(2-ethylhexoxy)-2,2-dimethyl-3-oxopropyl]sulfanylpropanoyloxy]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 91526798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).