butan-2-yl 2,2-dimethylpropanoate

C9H18O2 — CID 523485

IUPACbutan-2-yl 2,2-dimethylpropanoate
SMILESCCC(C)OC(=O)C(C)(C)C
InChIInChI=1S/C9H18O2/c1-6-7(2)11-8(10)9(3,4)5/h7H,6H2,1-5H3
InChIKeyDTXXVVZDBVWESG-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.37
Rot. Bonds2

About butan-2-yl 2,2-dimethylpropanoate

butan-2-yl 2,2-dimethylpropanoate (PubChem CID 523485) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is butan-2-yl 2,2-dimethylpropanoate.

Molecular Properties

Compound Namebutan-2-yl 2,2-dimethylpropanoate
PubChem CID523485
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Namebutan-2-yl 2,2-dimethylpropanoate
SMILESCCC(C)OC(=O)C(C)(C)C
InChIInChI=1S/C9H18O2/c1-6-7(2)11-8(10)9(3,4)5/h7H,6H2,1-5H3
InChIKeyDTXXVVZDBVWESG-UHFFFAOYSA-N
XLogP2.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2,2-dimethylpropanoate?
The IUPAC name of butan-2-yl 2,2-dimethylpropanoate (CID 523485) is butan-2-yl 2,2-dimethylpropanoate.
What is the SMILES notation for butan-2-yl 2,2-dimethylpropanoate?
The canonical SMILES for butan-2-yl 2,2-dimethylpropanoate is CCC(C)OC(=O)C(C)(C)C.
What is the InChIKey of butan-2-yl 2,2-dimethylpropanoate?
The InChIKey is DTXXVVZDBVWESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-6-7(2)11-8(10)9(3,4)5/h7H,6H2,1-5H3.
What are the key properties of butan-2-yl 2,2-dimethylpropanoate?
butan-2-yl 2,2-dimethylpropanoate has a molecular weight of 158.24 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2,2-dimethylpropanoate is sourced from PubChem (CID 523485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).