butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide

C31H60BrO8- — CID 159358971

IUPACbutyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide
SMILESCCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCCOC(=O)C(C)(C)CC.CCCCOC(=O)C(C)(C)CC.[Br-]
InChIInChI=1S/C14H26O4.C10H20O2.C7H14O2.BrH/c1-7-13(3,4)11(15)17-9-10-18-12(16)14(5,6)8-2;1-5-7-8-12-9(11)10(3,4)6-2;1-5-7(2,3)6(8)9-4;/h7-10H2,1-6H3;5-8H2,1-4H3;5H2,1-4H3;1H/p-1
InChIKeyCDEQKVXZNFVTBP-UHFFFAOYSA-M
MW640.72 g/mol
LogP4.31
Rot. Bonds14

About butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide

butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide (PubChem CID 159358971) has the molecular formula C31H60BrO8- and a molecular weight of 640.72 g/mol. Its IUPAC name is butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide.

Molecular Properties

Compound Namebutyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide
PubChem CID159358971
Molecular FormulaC31H60BrO8-
Molecular Weight640.72 g/mol
Exact Mass639.35
IUPAC Namebutyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide
SMILESCCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCCOC(=O)C(C)(C)CC.CCCCOC(=O)C(C)(C)CC.[Br-]
InChIInChI=1S/C14H26O4.C10H20O2.C7H14O2.BrH/c1-7-13(3,4)11(15)17-9-10-18-12(16)14(5,6)8-2;1-5-7-8-12-9(11)10(3,4)6-2;1-5-7(2,3)6(8)9-4;/h7-10H2,1-6H3;5-8H2,1-4H3;5H2,1-4H3;1H/p-1
InChIKeyCDEQKVXZNFVTBP-UHFFFAOYSA-M
XLogP4.31
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.72
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide with MolForge

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Launch Full Analysis

Related Compounds

pentyl 2,2-dimethylbutanoate
CID 59940538
2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2-dimethylbutanoate
CID 89127071
tridecyl 2,2-dimethylbutanoate
CID 59651442
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
2-(2,2-dimethylbutanoyloxy)ethyl-diethyl-octadecylazanium;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide
CID 157473548
methane;methyl 2,2-dimethylbutanoate
CID 161256043
3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 157271346
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
methyl 3-butoxy-2,2-dimethylpropanoate
CID 79623220
3-sulfanylpropyl 2,2-dimethylbutanoate
CID 89322969
3-O-butyl 1-O-ethyl 5-O-methyl 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate;carbanide;yttrium(3+)
CID 140735921
methane;methyl 2,2-dimethylbutanoate;molecular iodine
CID 158792911

Frequently Asked Questions

What is the IUPAC name of butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide?
The IUPAC name of butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide (CID 159358971) is butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide.
What is the SMILES notation for butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide?
The canonical SMILES for butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide is CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCCOC(=O)C(C)(C)CC.CCCCOC(=O)C(C)(C)CC.[Br-].
What is the InChIKey of butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide?
The InChIKey is CDEQKVXZNFVTBP-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H26O4.C10H20O2.C7H14O2.BrH/c1-7-13(3,4)11(15)17-9-10-18-12(16)14(5,6)8-2;1-5-7-8-12-9(11)10(3,4)6-2;1-5-7(2,3)6(8)9-4;/h7-10H2,1-6H3;5-8H2,1-4H3;5H2,1-4H3;1H/p-1.
What are the key properties of butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide?
butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide has a molecular weight of 640.72 g/mol, XLogP of 4.31, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide is sourced from PubChem (CID 159358971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).