butyl 2,2,3,3-tetramethylbutanoate;ethane

C16H36O2 — CID 144536204

IUPACbutyl 2,2,3,3-tetramethylbutanoate;ethane
SMILESCC.CC.CCCCOC(=O)C(C)(C)C(C)(C)C
InChIInChI=1S/C12H24O2.2C2H6/c1-7-8-9-14-10(13)12(5,6)11(2,3)4;2*1-2/h7-9H2,1-6H3;2*1-2H3
InChIKeyWIMVVBLHRMZWQL-UHFFFAOYSA-N
MW260.46 g/mol
LogP5.45
Rot. Bonds4

About butyl 2,2,3,3-tetramethylbutanoate;ethane

butyl 2,2,3,3-tetramethylbutanoate;ethane (PubChem CID 144536204) has the molecular formula C16H36O2 and a molecular weight of 260.46 g/mol. Its IUPAC name is butyl 2,2,3,3-tetramethylbutanoate;ethane.

Molecular Properties

Compound Namebutyl 2,2,3,3-tetramethylbutanoate;ethane
PubChem CID144536204
Molecular FormulaC16H36O2
Molecular Weight260.46 g/mol
Exact Mass260.27
IUPAC Namebutyl 2,2,3,3-tetramethylbutanoate;ethane
SMILESCC.CC.CCCCOC(=O)C(C)(C)C(C)(C)C
InChIInChI=1S/C12H24O2.2C2H6/c1-7-8-9-14-10(13)12(5,6)11(2,3)4;2*1-2/h7-9H2,1-6H3;2*1-2H3
InChIKeyWIMVVBLHRMZWQL-UHFFFAOYSA-N
XLogP5.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.46
LogP ≤ 55.45
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

dipentyl 2,2,3,3-tetramethylbutanedioate
CID 151610972
dioctyl 2,2,3,3-tetramethylbutanedioate
CID 169094094
butyl 2-iodo-2-methylpropanoate
CID 87865989
1-O-butyl 3-O-nonyl 2,2-dimethylpropanedioate
CID 91699199
butyl 2-hydroperoxy-2-methylpropanoate
CID 71381107
hexyl 3,3,3-trichloro-2,2-dimethylpropanoate
CID 15001330
butyl 2,2,2-tris(sulfanyl)acetate
CID 118063051
butyl 3-amino-2-hydroxy-2-methylpropanoate
CID 66172031
butyl 2-amino-3-hydroxy-2-methylpropanoate
CID 91407475
pentyl 2-methyl-2-sulfanylpropanoate
CID 87712895
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586

Frequently Asked Questions

What is the IUPAC name of butyl 2,2,3,3-tetramethylbutanoate;ethane?
The IUPAC name of butyl 2,2,3,3-tetramethylbutanoate;ethane (CID 144536204) is butyl 2,2,3,3-tetramethylbutanoate;ethane.
What is the SMILES notation for butyl 2,2,3,3-tetramethylbutanoate;ethane?
The canonical SMILES for butyl 2,2,3,3-tetramethylbutanoate;ethane is CC.CC.CCCCOC(=O)C(C)(C)C(C)(C)C.
What is the InChIKey of butyl 2,2,3,3-tetramethylbutanoate;ethane?
The InChIKey is WIMVVBLHRMZWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2.2C2H6/c1-7-8-9-14-10(13)12(5,6)11(2,3)4;2*1-2/h7-9H2,1-6H3;2*1-2H3.
What are the key properties of butyl 2,2,3,3-tetramethylbutanoate;ethane?
butyl 2,2,3,3-tetramethylbutanoate;ethane has a molecular weight of 260.46 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,2,3,3-tetramethylbutanoate;ethane is sourced from PubChem (CID 144536204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).