tert-butyl (3S)-3-(methoxymethyl)-4-methylpentanoate

C12H24O3 — CID 123336860

IUPACtert-butyl (3S)-3-(methoxymethyl)-4-methylpentanoate
SMILESCOC[C@@H](CC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C12H24O3/c1-9(2)10(8-14-6)7-11(13)15-12(3,4)5/h9-10H,7-8H2,1-6H3/t10-/m1/s1
InChIKeyJYYINGQFFACDBD-SNVBAGLBSA-N
MW216.32 g/mol
LogP2.64
Rot. Bonds5

About tert-butyl (3S)-3-(methoxymethyl)-4-methylpentanoate

tert-butyl (3S)-3-(methoxymethyl)-4-methylpentanoate (PubChem CID 123336860) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is tert-butyl (3S)-3-(methoxymethyl)-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(methoxymethyl)-4-methylpentanoate
PubChem CID123336860
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Nametert-butyl (3S)-3-(methoxymethyl)-4-methylpentanoate
SMILESCOC[C@@H](CC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C12H24O3/c1-9(2)10(8-14-6)7-11(13)15-12(3,4)5/h9-10H,7-8H2,1-6H3/t10-/m1/s1
InChIKeyJYYINGQFFACDBD-SNVBAGLBSA-N
XLogP2.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
tert-butyl (3R)-3-(methoxymethyl)-4-oxopentanoate
CID 162016837
tert-butyl (3R,4R)-3-(aminomethyl)-4-methoxypentanoate
CID 158447815
tert-butyl (3R)-3-methylpentanoate
CID 158245009
tert-butyl 3-hydroxy-6-methoxyhexanoate
CID 23355644
tert-butyl 3,3-diaminopropanoate
CID 57031897
(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 139971647
(2R)-2-[(1R)-1-methoxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 58289532
tert-butyl 4-(3-hydroxypropoxy)-3-methylbutanoate
CID 166815320
tert-butyl (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11594439
5-O-tert-butyl 1-O-methyl (3R)-3-(2-methylpropyl)pentanedioate
CID 86625413
tert-butyl 3-methyloctanoate
CID 118562795

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(methoxymethyl)-4-methylpentanoate?
The IUPAC name of tert-butyl (3S)-3-(methoxymethyl)-4-methylpentanoate (CID 123336860) is tert-butyl (3S)-3-(methoxymethyl)-4-methylpentanoate.
What is the SMILES notation for tert-butyl (3S)-3-(methoxymethyl)-4-methylpentanoate?
The canonical SMILES for tert-butyl (3S)-3-(methoxymethyl)-4-methylpentanoate is COC[C@@H](CC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl (3S)-3-(methoxymethyl)-4-methylpentanoate?
The InChIKey is JYYINGQFFACDBD-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H24O3/c1-9(2)10(8-14-6)7-11(13)15-12(3,4)5/h9-10H,7-8H2,1-6H3/t10-/m1/s1.
What are the key properties of tert-butyl (3S)-3-(methoxymethyl)-4-methylpentanoate?
tert-butyl (3S)-3-(methoxymethyl)-4-methylpentanoate has a molecular weight of 216.32 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(methoxymethyl)-4-methylpentanoate is sourced from PubChem (CID 123336860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).