2,2-bis(3,5,5-trimethylhexanoyloxymethyl)butyl 3,5,5-trimethylhexanoate

C33H62O6 — CID 54263204

IUPAC2,2-bis(3,5,5-trimethylhexanoyloxymethyl)butyl 3,5,5-trimethylhexanoate
SMILESCCC(COC(=O)CC(C)CC(C)(C)C)(COC(=O)CC(C)CC(C)(C)C)COC(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C33H62O6/c1-14-33(21-37-27(34)15-24(2)18-30(5,6)7,22-38-28(35)16-25(3)19-31(8,9)10)23-39-29(36)17-26(4)20-32(11,12)13/h24-26H,14-23H2,1-13H3
InChIKeyREYKSYBQEAZBFA-UHFFFAOYSA-N
MW554.85 g/mol
LogP8.40
Rot. Bonds16

About 2,2-bis(3,5,5-trimethylhexanoyloxymethyl)butyl 3,5,5-trimethylhexanoate

2,2-bis(3,5,5-trimethylhexanoyloxymethyl)butyl 3,5,5-trimethylhexanoate (PubChem CID 54263204) has the molecular formula C33H62O6 and a molecular weight of 554.85 g/mol. Its IUPAC name is 2,2-bis(3,5,5-trimethylhexanoyloxymethyl)butyl 3,5,5-trimethylhexanoate.

Molecular Properties

Compound Name2,2-bis(3,5,5-trimethylhexanoyloxymethyl)butyl 3,5,5-trimethylhexanoate
PubChem CID54263204
Molecular FormulaC33H62O6
Molecular Weight554.85 g/mol
Exact Mass554.45
IUPAC Name2,2-bis(3,5,5-trimethylhexanoyloxymethyl)butyl 3,5,5-trimethylhexanoate
SMILESCCC(COC(=O)CC(C)CC(C)(C)C)(COC(=O)CC(C)CC(C)(C)C)COC(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C33H62O6/c1-14-33(21-37-27(34)15-24(2)18-30(5,6)7,22-38-28(35)16-25(3)19-31(8,9)10)23-39-29(36)17-26(4)20-32(11,12)13/h24-26H,14-23H2,1-13H3
InChIKeyREYKSYBQEAZBFA-UHFFFAOYSA-N
XLogP8.40
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.85
LogP ≤ 58.40
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 2,2-bis(3,5,5-trimethylhexanoyloxymethyl)butyl 3,5,5-trimethylhexanoate?
The IUPAC name of 2,2-bis(3,5,5-trimethylhexanoyloxymethyl)butyl 3,5,5-trimethylhexanoate (CID 54263204) is 2,2-bis(3,5,5-trimethylhexanoyloxymethyl)butyl 3,5,5-trimethylhexanoate.
What is the SMILES notation for 2,2-bis(3,5,5-trimethylhexanoyloxymethyl)butyl 3,5,5-trimethylhexanoate?
The canonical SMILES for 2,2-bis(3,5,5-trimethylhexanoyloxymethyl)butyl 3,5,5-trimethylhexanoate is CCC(COC(=O)CC(C)CC(C)(C)C)(COC(=O)CC(C)CC(C)(C)C)COC(=O)CC(C)CC(C)(C)C.
What is the InChIKey of 2,2-bis(3,5,5-trimethylhexanoyloxymethyl)butyl 3,5,5-trimethylhexanoate?
The InChIKey is REYKSYBQEAZBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H62O6/c1-14-33(21-37-27(34)15-24(2)18-30(5,6)7,22-38-28(35)16-25(3)19-31(8,9)10)23-39-29(36)17-26(4)20-32(11,12)13/h24-26H,14-23H2,1-13H3.
What are the key properties of 2,2-bis(3,5,5-trimethylhexanoyloxymethyl)butyl 3,5,5-trimethylhexanoate?
2,2-bis(3,5,5-trimethylhexanoyloxymethyl)butyl 3,5,5-trimethylhexanoate has a molecular weight of 554.85 g/mol, XLogP of 8.40, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(3,5,5-trimethylhexanoyloxymethyl)butyl 3,5,5-trimethylhexanoate is sourced from PubChem (CID 54263204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).