1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate

C18H32O6 — CID 22090165

IUPAC1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate
SMILESCCC(CC(C)(C)C(=O)OCCOC(=O)C(C)(C)CC)C(=O)OC
InChIInChI=1S/C18H32O6/c1-8-13(14(19)22-7)12-18(5,6)16(21)24-11-10-23-15(20)17(3,4)9-2/h13H,8-12H2,1-7H3
InChIKeyOVLINOXCBGDVBB-UHFFFAOYSA-N
MW344.45 g/mol
LogP3.12
Rot. Bonds10

About 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate

1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate (PubChem CID 22090165) has the molecular formula C18H32O6 and a molecular weight of 344.45 g/mol. Its IUPAC name is 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate.

Molecular Properties

Compound Name1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate
PubChem CID22090165
Molecular FormulaC18H32O6
Molecular Weight344.45 g/mol
Exact Mass344.22
IUPAC Name1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate
SMILESCCC(CC(C)(C)C(=O)OCCOC(=O)C(C)(C)CC)C(=O)OC
InChIInChI=1S/C18H32O6/c1-8-13(14(19)22-7)12-18(5,6)16(21)24-11-10-23-15(20)17(3,4)9-2/h13H,8-12H2,1-7H3
InChIKeyOVLINOXCBGDVBB-UHFFFAOYSA-N
XLogP3.12
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate?
The IUPAC name of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate (CID 22090165) is 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate.
What is the SMILES notation for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate?
The canonical SMILES for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate is CCC(CC(C)(C)C(=O)OCCOC(=O)C(C)(C)CC)C(=O)OC.
What is the InChIKey of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate?
The InChIKey is OVLINOXCBGDVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O6/c1-8-13(14(19)22-7)12-18(5,6)16(21)24-11-10-23-15(20)17(3,4)9-2/h13H,8-12H2,1-7H3.
What are the key properties of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate?
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate has a molecular weight of 344.45 g/mol, XLogP of 3.12, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate is sourced from PubChem (CID 22090165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).