3,3-dimethylbutyl 2,2-dimethylbutanoate

C12H24O2 — CID 59126222

IUPAC3,3-dimethylbutyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCC(C)(C)C
InChIInChI=1S/C12H24O2/c1-7-12(5,6)10(13)14-9-8-11(2,3)4/h7-9H2,1-6H3
InChIKeyJDBJMHHBLQFBCC-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.40
Rot. Bonds4

About 3,3-dimethylbutyl 2,2-dimethylbutanoate

3,3-dimethylbutyl 2,2-dimethylbutanoate (PubChem CID 59126222) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 3,3-dimethylbutyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name3,3-dimethylbutyl 2,2-dimethylbutanoate
PubChem CID59126222
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name3,3-dimethylbutyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCC(C)(C)C
InChIInChI=1S/C12H24O2/c1-7-12(5,6)10(13)14-9-8-11(2,3)4/h7-9H2,1-6H3
InChIKeyJDBJMHHBLQFBCC-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
3,3-dimethylbutyl 2-amino-2-methylpropanoate
CID 66227109
pentyl 2,2-dimethylbutanoate
CID 59940538
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
2-ethylsulfonylethyl 2,2-dimethylbutanoate
CID 118346141
3-sulfanylpropyl 2,2-dimethylbutanoate
CID 89322969
tridecyl 2,2-dimethylbutanoate
CID 59651442
iodomethyl 2,2-dimethylbutanoate
CID 14459667
4-oxopentyl 2,2-dimethylbutanoate
CID 167427927
2-methylsulfonylethyl 2,2-dimethylbutanoate
CID 118346136
2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl 2,2-dimethylbutanoate
CID 87414406
(4-methyl-4-trimethylsilylpentyl) 2,2-dimethylbutanoate
CID 22889670

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 2,2-dimethylbutanoate?
The IUPAC name of 3,3-dimethylbutyl 2,2-dimethylbutanoate (CID 59126222) is 3,3-dimethylbutyl 2,2-dimethylbutanoate.
What is the SMILES notation for 3,3-dimethylbutyl 2,2-dimethylbutanoate?
The canonical SMILES for 3,3-dimethylbutyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCC(C)(C)C.
What is the InChIKey of 3,3-dimethylbutyl 2,2-dimethylbutanoate?
The InChIKey is JDBJMHHBLQFBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-7-12(5,6)10(13)14-9-8-11(2,3)4/h7-9H2,1-6H3.
What are the key properties of 3,3-dimethylbutyl 2,2-dimethylbutanoate?
3,3-dimethylbutyl 2,2-dimethylbutanoate has a molecular weight of 200.32 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59126222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).