butyl 2-ethyl-2,3,3-trimethylpentanoate

C14H28O2 — CID 166864152

IUPACbutyl 2-ethyl-2,3,3-trimethylpentanoate
SMILESCCCCOC(=O)C(C)(CC)C(C)(C)CC
InChIInChI=1S/C14H28O2/c1-7-10-11-16-12(15)14(6,9-3)13(4,5)8-2/h7-11H2,1-6H3
InChIKeyXHGXBNULDCHXGG-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.18
Rot. Bonds7

About butyl 2-ethyl-2,3,3-trimethylpentanoate

butyl 2-ethyl-2,3,3-trimethylpentanoate (PubChem CID 166864152) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is butyl 2-ethyl-2,3,3-trimethylpentanoate.

Molecular Properties

Compound Namebutyl 2-ethyl-2,3,3-trimethylpentanoate
PubChem CID166864152
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Namebutyl 2-ethyl-2,3,3-trimethylpentanoate
SMILESCCCCOC(=O)C(C)(CC)C(C)(C)CC
InChIInChI=1S/C14H28O2/c1-7-10-11-16-12(15)14(6,9-3)13(4,5)8-2/h7-11H2,1-6H3
InChIKeyXHGXBNULDCHXGG-UHFFFAOYSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

pentyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59126240
butyl 2-amino-3-hydroxy-2-methylpropanoate
CID 91407475
butyl 2-iodo-2-methylpropanoate
CID 87865989
butyl 2-amino-3,3,3-trifluoro-2-methylpropanoate
CID 79798085
octyl 2-amino-2-methylbutanoate
CID 79798177
3-(methylamino)propyl 2-ethyl-2,3,3-trimethylbutanoate
CID 138567163
butyl 2-hydroperoxy-2-methylpropanoate
CID 71381107
pentyl 2,2-dimethylbutanoate
CID 59940538
butyl 2,2,3,3-tetramethylbutanoate;ethane
CID 144536204
1-O-butyl 3-O-nonyl 2,2-dimethylpropanedioate
CID 91699199
hexyl (2S)-2-amino-2-methylbutanoate;hydrochloride
CID 162724688
butyl 2-methyl-2-propanoyloxypropanoate
CID 153381899

Frequently Asked Questions

What is the IUPAC name of butyl 2-ethyl-2,3,3-trimethylpentanoate?
The IUPAC name of butyl 2-ethyl-2,3,3-trimethylpentanoate (CID 166864152) is butyl 2-ethyl-2,3,3-trimethylpentanoate.
What is the SMILES notation for butyl 2-ethyl-2,3,3-trimethylpentanoate?
The canonical SMILES for butyl 2-ethyl-2,3,3-trimethylpentanoate is CCCCOC(=O)C(C)(CC)C(C)(C)CC.
What is the InChIKey of butyl 2-ethyl-2,3,3-trimethylpentanoate?
The InChIKey is XHGXBNULDCHXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-7-10-11-16-12(15)14(6,9-3)13(4,5)8-2/h7-11H2,1-6H3.
What are the key properties of butyl 2-ethyl-2,3,3-trimethylpentanoate?
butyl 2-ethyl-2,3,3-trimethylpentanoate has a molecular weight of 228.38 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-ethyl-2,3,3-trimethylpentanoate is sourced from PubChem (CID 166864152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).