3-methylpentan-3-yl 2,2-dimethylbutanoate

C12H24O2 — CID 22895611

IUPAC3-methylpentan-3-yl 2,2-dimethylbutanoate
SMILESCCC(C)(CC)OC(=O)C(C)(C)CC
InChIInChI=1S/C12H24O2/c1-7-11(4,5)10(13)14-12(6,8-2)9-3/h7-9H2,1-6H3
InChIKeyXRRUXIMECGYLBV-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.54
Rot. Bonds5

About 3-methylpentan-3-yl 2,2-dimethylbutanoate

3-methylpentan-3-yl 2,2-dimethylbutanoate (PubChem CID 22895611) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 3-methylpentan-3-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name3-methylpentan-3-yl 2,2-dimethylbutanoate
PubChem CID22895611
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name3-methylpentan-3-yl 2,2-dimethylbutanoate
SMILESCCC(C)(CC)OC(=O)C(C)(C)CC
InChIInChI=1S/C12H24O2/c1-7-11(4,5)10(13)14-12(6,8-2)9-3/h7-9H2,1-6H3
InChIKeyXRRUXIMECGYLBV-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylpentan-3-yl 2,2-dimethylbutanoate?
The IUPAC name of 3-methylpentan-3-yl 2,2-dimethylbutanoate (CID 22895611) is 3-methylpentan-3-yl 2,2-dimethylbutanoate.
What is the SMILES notation for 3-methylpentan-3-yl 2,2-dimethylbutanoate?
The canonical SMILES for 3-methylpentan-3-yl 2,2-dimethylbutanoate is CCC(C)(CC)OC(=O)C(C)(C)CC.
What is the InChIKey of 3-methylpentan-3-yl 2,2-dimethylbutanoate?
The InChIKey is XRRUXIMECGYLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-7-11(4,5)10(13)14-12(6,8-2)9-3/h7-9H2,1-6H3.
What are the key properties of 3-methylpentan-3-yl 2,2-dimethylbutanoate?
3-methylpentan-3-yl 2,2-dimethylbutanoate has a molecular weight of 200.32 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentan-3-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 22895611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).