(1-methoxy-2-methylpropyl) 2-tert-butyl-2,4,4-trimethylpentanoate

C17H34O3 — CID 123574282

IUPAC(1-methoxy-2-methylpropyl) 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCOC(OC(=O)C(C)(CC(C)(C)C)C(C)(C)C)C(C)C
InChIInChI=1S/C17H34O3/c1-12(2)13(19-10)20-14(18)17(9,16(6,7)8)11-15(3,4)5/h12-13H,11H2,1-10H3
InChIKeyMXFGIVIKNVKKGF-UHFFFAOYSA-N
MW286.46 g/mol
LogP4.65
Rot. Bonds5

About (1-methoxy-2-methylpropyl) 2-tert-butyl-2,4,4-trimethylpentanoate

(1-methoxy-2-methylpropyl) 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 123574282) has the molecular formula C17H34O3 and a molecular weight of 286.46 g/mol. Its IUPAC name is (1-methoxy-2-methylpropyl) 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name(1-methoxy-2-methylpropyl) 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID123574282
Molecular FormulaC17H34O3
Molecular Weight286.46 g/mol
Exact Mass286.25
IUPAC Name(1-methoxy-2-methylpropyl) 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCOC(OC(=O)C(C)(CC(C)(C)C)C(C)(C)C)C(C)C
InChIInChI=1S/C17H34O3/c1-12(2)13(19-10)20-14(18)17(9,16(6,7)8)11-15(3,4)5/h12-13H,11H2,1-10H3
InChIKeyMXFGIVIKNVKKGF-UHFFFAOYSA-N
XLogP4.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

hexan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123624932
[(E)-3-ethenylpent-3-en-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 144597357
(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123364533
hexan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 143968538
2,3,3-trimethylbutan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 59862030
1,3-bis(methanesulfonamido)propan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 118348648
(2-tert-butyl-2,4,4-trimethylpentanoyl)oxycarbonylazanium
CID 148557065
2-hydroxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 87664752
(1-propan-2-ylcyclopentyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 118518723
2,3-dihydroxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 89277023
3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 146492353
1-cyclohexyloxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123586201

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-2-methylpropyl) 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of (1-methoxy-2-methylpropyl) 2-tert-butyl-2,4,4-trimethylpentanoate (CID 123574282) is (1-methoxy-2-methylpropyl) 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for (1-methoxy-2-methylpropyl) 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for (1-methoxy-2-methylpropyl) 2-tert-butyl-2,4,4-trimethylpentanoate is COC(OC(=O)C(C)(CC(C)(C)C)C(C)(C)C)C(C)C.
What is the InChIKey of (1-methoxy-2-methylpropyl) 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is MXFGIVIKNVKKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O3/c1-12(2)13(19-10)20-14(18)17(9,16(6,7)8)11-15(3,4)5/h12-13H,11H2,1-10H3.
What are the key properties of (1-methoxy-2-methylpropyl) 2-tert-butyl-2,4,4-trimethylpentanoate?
(1-methoxy-2-methylpropyl) 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 286.46 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-2-methylpropyl) 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 123574282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).