methyl 2,2-dimethylbutanoate;2,3,3-trimethyl-2-methylpentane

C16H33O2+ — CID 91036824

IUPACmethyl 2,2-dimethylbutanoate;2,3,3-trimethyl-2-methylpentane
SMILESCCC(C)(C)C(=O)OC.[CH2+]C(C)(C)C(C)(C)CC
InChIInChI=1S/C9H19.C7H14O2/c1-7-9(5,6)8(2,3)4;1-5-7(2,3)6(8)9-4/h2,7H2,1,3-6H3;5H2,1-4H3/q+1;
InChIKeyBYCQGAJCDZSRFM-UHFFFAOYSA-N
MW257.44 g/mol
LogP4.88
Rot. Bonds4

About methyl 2,2-dimethylbutanoate;2,3,3-trimethyl-2-methylpentane

methyl 2,2-dimethylbutanoate;2,3,3-trimethyl-2-methylpentane (PubChem CID 91036824) has the molecular formula C16H33O2+ and a molecular weight of 257.44 g/mol. Its IUPAC name is methyl 2,2-dimethylbutanoate;2,3,3-trimethyl-2-methylpentane.

Molecular Properties

Compound Namemethyl 2,2-dimethylbutanoate;2,3,3-trimethyl-2-methylpentane
PubChem CID91036824
Molecular FormulaC16H33O2+
Molecular Weight257.44 g/mol
Exact Mass257.25
IUPAC Namemethyl 2,2-dimethylbutanoate;2,3,3-trimethyl-2-methylpentane
SMILESCCC(C)(C)C(=O)OC.[CH2+]C(C)(C)C(C)(C)CC
InChIInChI=1S/C9H19.C7H14O2/c1-7-9(5,6)8(2,3)4;1-5-7(2,3)6(8)9-4/h2,7H2,1,3-6H3;5H2,1-4H3/q+1;
InChIKeyBYCQGAJCDZSRFM-UHFFFAOYSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.44
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methane;methyl 2,2-dimethylbutanoate
CID 161256043
methane;methyl 2,2-dimethylbutanoate;molecular iodine
CID 158792911
butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide
CID 159358971
methane;methyl 2-ethyl-2,3,3-trimethylpentanoate
CID 161314197
(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylmethyl 2,2-dimethylbutanoate
CID 59269951
cyclohexanecarboxylic acid;methyl 2,2-dimethylbutanoate
CID 91357031
ethyl 2,2-dimethylbutanoate
CID 20744002
trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59972134
2,2-dimethylbutaneperoxoate
CID 171460044
methoxymethyl 2,2-dimethylbutanoate
CID 18731138
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
2-ethyl-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid;methane
CID 159489060

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethylbutanoate;2,3,3-trimethyl-2-methylpentane?
The IUPAC name of methyl 2,2-dimethylbutanoate;2,3,3-trimethyl-2-methylpentane (CID 91036824) is methyl 2,2-dimethylbutanoate;2,3,3-trimethyl-2-methylpentane.
What is the SMILES notation for methyl 2,2-dimethylbutanoate;2,3,3-trimethyl-2-methylpentane?
The canonical SMILES for methyl 2,2-dimethylbutanoate;2,3,3-trimethyl-2-methylpentane is CCC(C)(C)C(=O)OC.[CH2+]C(C)(C)C(C)(C)CC.
What is the InChIKey of methyl 2,2-dimethylbutanoate;2,3,3-trimethyl-2-methylpentane?
The InChIKey is BYCQGAJCDZSRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19.C7H14O2/c1-7-9(5,6)8(2,3)4;1-5-7(2,3)6(8)9-4/h2,7H2,1,3-6H3;5H2,1-4H3/q+1;.
What are the key properties of methyl 2,2-dimethylbutanoate;2,3,3-trimethyl-2-methylpentane?
methyl 2,2-dimethylbutanoate;2,3,3-trimethyl-2-methylpentane has a molecular weight of 257.44 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethylbutanoate;2,3,3-trimethyl-2-methylpentane is sourced from PubChem (CID 91036824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).