2,3-bis(2,2-dimethylpropanoyloxy)propyl 2,2-dimethylpropanoate

C18H32O6 — CID 14159699

IUPAC2,3-bis(2,2-dimethylpropanoyloxy)propyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(COC(=O)C(C)(C)C)OC(=O)C(C)(C)C
InChIInChI=1S/C18H32O6/c1-16(2,3)13(19)22-10-12(24-15(21)18(7,8)9)11-23-14(20)17(4,5)6/h12H,10-11H2,1-9H3
InChIKeyLMXDQLKVSWUWTE-UHFFFAOYSA-N
MW344.45 g/mol
LogP3.12
Rot. Bonds5

About 2,3-bis(2,2-dimethylpropanoyloxy)propyl 2,2-dimethylpropanoate

2,3-bis(2,2-dimethylpropanoyloxy)propyl 2,2-dimethylpropanoate (PubChem CID 14159699) has the molecular formula C18H32O6 and a molecular weight of 344.45 g/mol. Its IUPAC name is 2,3-bis(2,2-dimethylpropanoyloxy)propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2,3-bis(2,2-dimethylpropanoyloxy)propyl 2,2-dimethylpropanoate
PubChem CID14159699
Molecular FormulaC18H32O6
Molecular Weight344.45 g/mol
Exact Mass344.22
IUPAC Name2,3-bis(2,2-dimethylpropanoyloxy)propyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(COC(=O)C(C)(C)C)OC(=O)C(C)(C)C
InChIInChI=1S/C18H32O6/c1-16(2,3)13(19)22-10-12(24-15(21)18(7,8)9)11-23-14(20)17(4,5)6/h12H,10-11H2,1-9H3
InChIKeyLMXDQLKVSWUWTE-UHFFFAOYSA-N
XLogP3.12
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2,2-dimethylpropanoyloxy)propyl 2,2-dimethylpropanoate?
The IUPAC name of 2,3-bis(2,2-dimethylpropanoyloxy)propyl 2,2-dimethylpropanoate (CID 14159699) is 2,3-bis(2,2-dimethylpropanoyloxy)propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2,3-bis(2,2-dimethylpropanoyloxy)propyl 2,2-dimethylpropanoate?
The canonical SMILES for 2,3-bis(2,2-dimethylpropanoyloxy)propyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC(COC(=O)C(C)(C)C)OC(=O)C(C)(C)C.
What is the InChIKey of 2,3-bis(2,2-dimethylpropanoyloxy)propyl 2,2-dimethylpropanoate?
The InChIKey is LMXDQLKVSWUWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O6/c1-16(2,3)13(19)22-10-12(24-15(21)18(7,8)9)11-23-14(20)17(4,5)6/h12H,10-11H2,1-9H3.
What are the key properties of 2,3-bis(2,2-dimethylpropanoyloxy)propyl 2,2-dimethylpropanoate?
2,3-bis(2,2-dimethylpropanoyloxy)propyl 2,2-dimethylpropanoate has a molecular weight of 344.45 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2,2-dimethylpropanoyloxy)propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 14159699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).