tert-butyl 2,4,4-trimethylpentanoate

C12H24O2 — CID 89244409

IUPACtert-butyl 2,4,4-trimethylpentanoate
SMILESCC(CC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H24O2/c1-9(8-11(2,3)4)10(13)14-12(5,6)7/h9H,8H2,1-7H3
InChIKeyUVNCIQYXUUPCOW-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.40
Rot. Bonds2

About tert-butyl 2,4,4-trimethylpentanoate

tert-butyl 2,4,4-trimethylpentanoate (PubChem CID 89244409) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is tert-butyl 2,4,4-trimethylpentanoate.

Molecular Properties

Compound Nametert-butyl 2,4,4-trimethylpentanoate
PubChem CID89244409
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Nametert-butyl 2,4,4-trimethylpentanoate
SMILESCC(CC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H24O2/c1-9(8-11(2,3)4)10(13)14-12(5,6)7/h9H,8H2,1-7H3
InChIKeyUVNCIQYXUUPCOW-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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

methyl (2S)-2,4,4-trimethylpentanoate
CID 87851935
tert-butyl 2-hydroxy-4,4-dimethylpentanoate
CID 139995556
tert-butyl (2S)-2-methyl-3-sulfanylpropanoate
CID 22860483
tert-butyl 2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 12923316
ditert-butyl 2-methyl-5-propylhexanedioate
CID 175603524
tert-butyl (2S)-4-hydrazinyl-2-methylbutanoate
CID 118703214
tert-butyl 3-(tert-butylamino)-2-methylpropanoate
CID 46318602
4-methylpentan-2-yl 2,4,4-trimethylpentanoate
CID 123586780
tert-butyl 4-hydrazinyl-2-methylbutanoate;hydrochloride
CID 118703211
tert-butyl (2R)-2-aminobutanoate
CID 13283520
(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 7021114
2-trimethylsilylethyl 2,4,4-trimethylpentanoate
CID 123363662

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4,4-trimethylpentanoate?
The IUPAC name of tert-butyl 2,4,4-trimethylpentanoate (CID 89244409) is tert-butyl 2,4,4-trimethylpentanoate.
What is the SMILES notation for tert-butyl 2,4,4-trimethylpentanoate?
The canonical SMILES for tert-butyl 2,4,4-trimethylpentanoate is CC(CC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,4,4-trimethylpentanoate?
The InChIKey is UVNCIQYXUUPCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-9(8-11(2,3)4)10(13)14-12(5,6)7/h9H,8H2,1-7H3.
What are the key properties of tert-butyl 2,4,4-trimethylpentanoate?
tert-butyl 2,4,4-trimethylpentanoate has a molecular weight of 200.32 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4,4-trimethylpentanoate is sourced from PubChem (CID 89244409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).