butan-2-yl 2,2-dimethylpentanoate

C11H22O2 — CID 54188748

IUPACbutan-2-yl 2,2-dimethylpentanoate
SMILESCCCC(C)(C)C(=O)OC(C)CC
InChIInChI=1S/C11H22O2/c1-6-8-11(4,5)10(12)13-9(3)7-2/h9H,6-8H2,1-5H3
InChIKeyPGZIYYKLCMYLTB-UHFFFAOYSA-N
MW186.29 g/mol
LogP3.15
Rot. Bonds5

About butan-2-yl 2,2-dimethylpentanoate

butan-2-yl 2,2-dimethylpentanoate (PubChem CID 54188748) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is butan-2-yl 2,2-dimethylpentanoate.

Molecular Properties

Compound Namebutan-2-yl 2,2-dimethylpentanoate
PubChem CID54188748
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Namebutan-2-yl 2,2-dimethylpentanoate
SMILESCCCC(C)(C)C(=O)OC(C)CC
InChIInChI=1S/C11H22O2/c1-6-8-11(4,5)10(12)13-9(3)7-2/h9H,6-8H2,1-5H3
InChIKeyPGZIYYKLCMYLTB-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 53.15
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-dimethylpentanoate?
The IUPAC name of butan-2-yl 2,2-dimethylpentanoate (CID 54188748) is butan-2-yl 2,2-dimethylpentanoate.
What is the SMILES notation for butan-2-yl 2,2-dimethylpentanoate?
The canonical SMILES for butan-2-yl 2,2-dimethylpentanoate is CCCC(C)(C)C(=O)OC(C)CC.
What is the InChIKey of butan-2-yl 2,2-dimethylpentanoate?
The InChIKey is PGZIYYKLCMYLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-6-8-11(4,5)10(12)13-9(3)7-2/h9H,6-8H2,1-5H3.
What are the key properties of butan-2-yl 2,2-dimethylpentanoate?
butan-2-yl 2,2-dimethylpentanoate has a molecular weight of 186.29 g/mol, XLogP of 3.15, 5 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-dimethylpentanoate is sourced from PubChem (CID 54188748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).