methoxymethyl 2,2,4,4-tetramethylpentanoate;1-propan-2-yloxycarbonyloxyethyl 2,2,4,4-tetramethylpentanoate;2,4,4-trimethyl-2-(trideuteriomethyl)pentanoic acid

C35H68O10 — CID 160601932

IUPACmethoxymethyl 2,2,4,4-tetramethylpentanoate;1-propan-2-yloxycarbonyloxyethyl 2,2,4,4-tetramethylpentanoate;2,4,4-trimethyl-2-(trideuteriomethyl)pentanoic acid
SMILESCC(C)OC(=O)OC(C)OC(=O)C(C)(C)CC(C)(C)C.COCOC(=O)C(C)(C)CC(C)(C)C.[2H]C([2H])([2H])C(C)(CC(C)(C)C)C(=O)O
InChIInChI=1S/C15H28O5.C11H22O3.C9H18O2/c1-10(2)18-13(17)20-11(3)19-12(16)15(7,8)9-14(4,5)6;1-10(2,3)7-11(4,5)9(12)14-8-13-6;1-8(2,3)6-9(4,5)7(10)11/h10-11H,9H2,1-8H3;7-8H2,1-6H3;6H2,1-5H3,(H,10,11)/i;;4D3
InChIKeyREJQWGJUJQEOEI-UMCVOSPMSA-N
MW651.94 g/mol
LogP9.03
Rot. Bonds12

About methoxymethyl 2,2,4,4-tetramethylpentanoate;1-propan-2-yloxycarbonyloxyethyl 2,2,4,4-tetramethylpentanoate;2,4,4-trimethyl-2-(trideuteriomethyl)pentanoic acid

methoxymethyl 2,2,4,4-tetramethylpentanoate;1-propan-2-yloxycarbonyloxyethyl 2,2,4,4-tetramethylpentanoate;2,4,4-trimethyl-2-(trideuteriomethyl)pentanoic acid (PubChem CID 160601932) has the molecular formula C35H68O10 and a molecular weight of 651.94 g/mol. Its IUPAC name is methoxymethyl 2,2,4,4-tetramethylpentanoate;1-propan-2-yloxycarbonyloxyethyl 2,2,4,4-tetramethylpentanoate;2,4,4-trimethyl-2-(trideuteriomethyl)pentanoic acid.

Molecular Properties

Compound Namemethoxymethyl 2,2,4,4-tetramethylpentanoate;1-propan-2-yloxycarbonyloxyethyl 2,2,4,4-tetramethylpentanoate;2,4,4-trimethyl-2-(trideuteriomethyl)pentanoic acid
PubChem CID160601932
Molecular FormulaC35H68O10
Molecular Weight651.94 g/mol
Exact Mass651.50
IUPAC Namemethoxymethyl 2,2,4,4-tetramethylpentanoate;1-propan-2-yloxycarbonyloxyethyl 2,2,4,4-tetramethylpentanoate;2,4,4-trimethyl-2-(trideuteriomethyl)pentanoic acid
SMILESCC(C)OC(=O)OC(C)OC(=O)C(C)(C)CC(C)(C)C.COCOC(=O)C(C)(C)CC(C)(C)C.[2H]C([2H])([2H])C(C)(CC(C)(C)C)C(=O)O
InChIInChI=1S/C15H28O5.C11H22O3.C9H18O2/c1-10(2)18-13(17)20-11(3)19-12(16)15(7,8)9-14(4,5)6;1-10(2,3)7-11(4,5)9(12)14-8-13-6;1-8(2,3)6-9(4,5)7(10)11/h10-11H,9H2,1-8H3;7-8H2,1-6H3;6H2,1-5H3,(H,10,11)/i;;4D3
InChIKeyREJQWGJUJQEOEI-UMCVOSPMSA-N
XLogP9.03
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.94
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methoxymethyl 2,2,4,4-tetramethylpentanoate;1-propan-2-yloxycarbonyloxyethyl 2,2,4,4-tetramethylpentanoate;2,4,4-trimethyl-2-(trideuteriomethyl)pentanoic acid?
The IUPAC name of methoxymethyl 2,2,4,4-tetramethylpentanoate;1-propan-2-yloxycarbonyloxyethyl 2,2,4,4-tetramethylpentanoate;2,4,4-trimethyl-2-(trideuteriomethyl)pentanoic acid (CID 160601932) is methoxymethyl 2,2,4,4-tetramethylpentanoate;1-propan-2-yloxycarbonyloxyethyl 2,2,4,4-tetramethylpentanoate;2,4,4-trimethyl-2-(trideuteriomethyl)pentanoic acid.
What is the SMILES notation for methoxymethyl 2,2,4,4-tetramethylpentanoate;1-propan-2-yloxycarbonyloxyethyl 2,2,4,4-tetramethylpentanoate;2,4,4-trimethyl-2-(trideuteriomethyl)pentanoic acid?
The canonical SMILES for methoxymethyl 2,2,4,4-tetramethylpentanoate;1-propan-2-yloxycarbonyloxyethyl 2,2,4,4-tetramethylpentanoate;2,4,4-trimethyl-2-(trideuteriomethyl)pentanoic acid is CC(C)OC(=O)OC(C)OC(=O)C(C)(C)CC(C)(C)C.COCOC(=O)C(C)(C)CC(C)(C)C.[2H]C([2H])([2H])C(C)(CC(C)(C)C)C(=O)O.
What is the InChIKey of methoxymethyl 2,2,4,4-tetramethylpentanoate;1-propan-2-yloxycarbonyloxyethyl 2,2,4,4-tetramethylpentanoate;2,4,4-trimethyl-2-(trideuteriomethyl)pentanoic acid?
The InChIKey is REJQWGJUJQEOEI-UMCVOSPMSA-N. The full InChI is InChI=1S/C15H28O5.C11H22O3.C9H18O2/c1-10(2)18-13(17)20-11(3)19-12(16)15(7,8)9-14(4,5)6;1-10(2,3)7-11(4,5)9(12)14-8-13-6;1-8(2,3)6-9(4,5)7(10)11/h10-11H,9H2,1-8H3;7-8H2,1-6H3;6H2,1-5H3,(H,10,11)/i;;4D3.
What are the key properties of methoxymethyl 2,2,4,4-tetramethylpentanoate;1-propan-2-yloxycarbonyloxyethyl 2,2,4,4-tetramethylpentanoate;2,4,4-trimethyl-2-(trideuteriomethyl)pentanoic acid?
methoxymethyl 2,2,4,4-tetramethylpentanoate;1-propan-2-yloxycarbonyloxyethyl 2,2,4,4-tetramethylpentanoate;2,4,4-trimethyl-2-(trideuteriomethyl)pentanoic acid has a molecular weight of 651.94 g/mol, XLogP of 9.03, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethyl 2,2,4,4-tetramethylpentanoate;1-propan-2-yloxycarbonyloxyethyl 2,2,4,4-tetramethylpentanoate;2,4,4-trimethyl-2-(trideuteriomethyl)pentanoic acid is sourced from PubChem (CID 160601932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).