2-(3,5,5-trimethylhexanoyloxy)ethyl 3,5,5-trimethylhexanoate

C20H38O4 — CID 91728705

IUPAC2-(3,5,5-trimethylhexanoyloxy)ethyl 3,5,5-trimethylhexanoate
SMILESCC(CC(=O)OCCOC(=O)CC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C20H38O4/c1-15(13-19(3,4)5)11-17(21)23-9-10-24-18(22)12-16(2)14-20(6,7)8/h15-16H,9-14H2,1-8H3
InChIKeyVMWGCKHVNGTNLU-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.00
Rot. Bonds9

About 2-(3,5,5-trimethylhexanoyloxy)ethyl 3,5,5-trimethylhexanoate

2-(3,5,5-trimethylhexanoyloxy)ethyl 3,5,5-trimethylhexanoate (PubChem CID 91728705) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 2-(3,5,5-trimethylhexanoyloxy)ethyl 3,5,5-trimethylhexanoate.

Molecular Properties

Compound Name2-(3,5,5-trimethylhexanoyloxy)ethyl 3,5,5-trimethylhexanoate
PubChem CID91728705
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name2-(3,5,5-trimethylhexanoyloxy)ethyl 3,5,5-trimethylhexanoate
SMILESCC(CC(=O)OCCOC(=O)CC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C20H38O4/c1-15(13-19(3,4)5)11-17(21)23-9-10-24-18(22)12-16(2)14-20(6,7)8/h15-16H,9-14H2,1-8H3
InChIKeyVMWGCKHVNGTNLU-UHFFFAOYSA-N
XLogP5.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.52
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 3,5,5-trimethylhexanoate
CID 91693891
2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 3,5,5-trimethylhexanoate
CID 89103547
[(3R)-3,5,5-trimethylhexanoyl] (3S)-3,5,5-trimethylhexaneperoxoate
CID 98080102
tetradecyl 3,5,5-trimethylhexanoate
CID 91693568
[2-hydroxy-3-[(3R)-3,5,5-trimethylhexanoyl]oxypropyl] (3R)-3,5,5-trimethylhexanoate
CID 93484834
[2,5-dimethyl-5-(3,5,5-trimethylhexanoylperoxy)hexan-2-yl] 3,5,5-trimethylhexaneperoxoate
CID 18966763
(2-methylpropan-2-yl)oxy 3,5,5-trimethylhexaneperoxoate
CID 22590221
CID 5484103
CID 5484103
3,5,5-trimethylhexanoic acid;zirconium
CID 174506676
manganese;3,5,5-trimethylhexanoic acid
CID 170844741
(3R)-3,5,5-trimethylhexanoyl chloride
CID 7171810
3,5,5-trimethylhexanehydrazide
CID 142619235

Frequently Asked Questions

What is the IUPAC name of 2-(3,5,5-trimethylhexanoyloxy)ethyl 3,5,5-trimethylhexanoate?
The IUPAC name of 2-(3,5,5-trimethylhexanoyloxy)ethyl 3,5,5-trimethylhexanoate (CID 91728705) is 2-(3,5,5-trimethylhexanoyloxy)ethyl 3,5,5-trimethylhexanoate.
What is the SMILES notation for 2-(3,5,5-trimethylhexanoyloxy)ethyl 3,5,5-trimethylhexanoate?
The canonical SMILES for 2-(3,5,5-trimethylhexanoyloxy)ethyl 3,5,5-trimethylhexanoate is CC(CC(=O)OCCOC(=O)CC(C)CC(C)(C)C)CC(C)(C)C.
What is the InChIKey of 2-(3,5,5-trimethylhexanoyloxy)ethyl 3,5,5-trimethylhexanoate?
The InChIKey is VMWGCKHVNGTNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-15(13-19(3,4)5)11-17(21)23-9-10-24-18(22)12-16(2)14-20(6,7)8/h15-16H,9-14H2,1-8H3.
What are the key properties of 2-(3,5,5-trimethylhexanoyloxy)ethyl 3,5,5-trimethylhexanoate?
2-(3,5,5-trimethylhexanoyloxy)ethyl 3,5,5-trimethylhexanoate has a molecular weight of 342.52 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5,5-trimethylhexanoyloxy)ethyl 3,5,5-trimethylhexanoate is sourced from PubChem (CID 91728705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).