tert-butyl (3R)-3,4,4-trimethylpentanoate

C12H24O2 — CID 89006070

IUPACtert-butyl (3R)-3,4,4-trimethylpentanoate
SMILESC[C@H](CC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H24O2/c1-9(11(2,3)4)8-10(13)14-12(5,6)7/h9H,8H2,1-7H3/t9-/m1/s1
InChIKeyHMGKAHTYPUEHAB-SECBINFHSA-N
MW200.32 g/mol
LogP3.40
Rot. Bonds2

About tert-butyl (3R)-3,4,4-trimethylpentanoate

tert-butyl (3R)-3,4,4-trimethylpentanoate (PubChem CID 89006070) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is tert-butyl (3R)-3,4,4-trimethylpentanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3,4,4-trimethylpentanoate
PubChem CID89006070
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Nametert-butyl (3R)-3,4,4-trimethylpentanoate
SMILESC[C@H](CC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H24O2/c1-9(11(2,3)4)8-10(13)14-12(5,6)7/h9H,8H2,1-7H3/t9-/m1/s1
InChIKeyHMGKAHTYPUEHAB-SECBINFHSA-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

tert-butyl (3R)-3-methylpentanoate
CID 158245009
tert-butyl (3S)-3-(methoxymethyl)-4-methylpentanoate
CID 123336860
tert-butyl 3,3-diaminopropanoate
CID 57031897
(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 139971647
tert-butyl (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11594439
tert-butyl (3S)-4-hydroxy-3-methylhexanoate
CID 59153209
2-[(1S)-1-hydroxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 158254830
tert-butyl (2R)-2-(3,4,4-trimethylpentanoylamino)propanoate
CID 81003612
tert-butyl (3R)-3-methoxy-4-(methylamino)pentanoate
CID 59021635
ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
CID 163821206
tert-butyl 3-(1-hydroxypropan-2-ylamino)butanoate
CID 110012338
(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 122408523

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3,4,4-trimethylpentanoate?
The IUPAC name of tert-butyl (3R)-3,4,4-trimethylpentanoate (CID 89006070) is tert-butyl (3R)-3,4,4-trimethylpentanoate.
What is the SMILES notation for tert-butyl (3R)-3,4,4-trimethylpentanoate?
The canonical SMILES for tert-butyl (3R)-3,4,4-trimethylpentanoate is C[C@H](CC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl (3R)-3,4,4-trimethylpentanoate?
The InChIKey is HMGKAHTYPUEHAB-SECBINFHSA-N. The full InChI is InChI=1S/C12H24O2/c1-9(11(2,3)4)8-10(13)14-12(5,6)7/h9H,8H2,1-7H3/t9-/m1/s1.
What are the key properties of tert-butyl (3R)-3,4,4-trimethylpentanoate?
tert-butyl (3R)-3,4,4-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 (3R)-3,4,4-trimethylpentanoate is sourced from PubChem (CID 89006070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).