2-methoxyethyl 3,5,5-trimethylhexanoate

C12H24O3 — CID 91693891

IUPAC2-methoxyethyl 3,5,5-trimethylhexanoate
SMILESCOCCOC(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C12H24O3/c1-10(9-12(2,3)4)8-11(13)15-7-6-14-5/h10H,6-9H2,1-5H3
InChIKeyXXBNJKDXVHKMTA-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.64
Rot. Bonds6

About 2-methoxyethyl 3,5,5-trimethylhexanoate

2-methoxyethyl 3,5,5-trimethylhexanoate (PubChem CID 91693891) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 2-methoxyethyl 3,5,5-trimethylhexanoate.

Molecular Properties

Compound Name2-methoxyethyl 3,5,5-trimethylhexanoate
PubChem CID91693891
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name2-methoxyethyl 3,5,5-trimethylhexanoate
SMILESCOCCOC(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C12H24O3/c1-10(9-12(2,3)4)8-11(13)15-7-6-14-5/h10H,6-9H2,1-5H3
InChIKeyXXBNJKDXVHKMTA-UHFFFAOYSA-N
XLogP2.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5,5-trimethylhexanoyloxy)ethyl 3,5,5-trimethylhexanoate
CID 91728705
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
bis(4-methoxybutyl) 3-methylpentanedioate
CID 101278770
[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-methoxypropyl 3-methylpentanoate
CID 87360755
3,5,5-trimethylhexanoic acid;zirconium
CID 174506676
manganese;3,5,5-trimethylhexanoic acid
CID 170844741

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3,5,5-trimethylhexanoate?
The IUPAC name of 2-methoxyethyl 3,5,5-trimethylhexanoate (CID 91693891) is 2-methoxyethyl 3,5,5-trimethylhexanoate.
What is the SMILES notation for 2-methoxyethyl 3,5,5-trimethylhexanoate?
The canonical SMILES for 2-methoxyethyl 3,5,5-trimethylhexanoate is COCCOC(=O)CC(C)CC(C)(C)C.
What is the InChIKey of 2-methoxyethyl 3,5,5-trimethylhexanoate?
The InChIKey is XXBNJKDXVHKMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-10(9-12(2,3)4)8-11(13)15-7-6-14-5/h10H,6-9H2,1-5H3.
What are the key properties of 2-methoxyethyl 3,5,5-trimethylhexanoate?
2-methoxyethyl 3,5,5-trimethylhexanoate has a molecular weight of 216.32 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3,5,5-trimethylhexanoate is sourced from PubChem (CID 91693891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).