tert-butyl (4S)-4-(2-methoxyethoxy)-2-oxopentanoate

C12H22O5 — CID 129072372

IUPACtert-butyl (4S)-4-(2-methoxyethoxy)-2-oxopentanoate
SMILESCOCCO[C@@H](C)CC(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22O5/c1-9(16-7-6-15-5)8-10(13)11(14)17-12(2,3)4/h9H,6-8H2,1-5H3/t9-/m0/s1
InChIKeyXAKGIKMWXWTAEP-VIFPVBQESA-N
MW246.30 g/mol
LogP1.34
Rot. Bonds7

About tert-butyl (4S)-4-(2-methoxyethoxy)-2-oxopentanoate

tert-butyl (4S)-4-(2-methoxyethoxy)-2-oxopentanoate (PubChem CID 129072372) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is tert-butyl (4S)-4-(2-methoxyethoxy)-2-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(2-methoxyethoxy)-2-oxopentanoate
PubChem CID129072372
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Nametert-butyl (4S)-4-(2-methoxyethoxy)-2-oxopentanoate
SMILESCOCCO[C@@H](C)CC(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22O5/c1-9(16-7-6-15-5)8-10(13)11(14)17-12(2,3)4/h9H,6-8H2,1-5H3/t9-/m0/s1
InChIKeyXAKGIKMWXWTAEP-VIFPVBQESA-N
XLogP1.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-(2-methoxyethoxy)pentan-2-one
CID 64697954
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoic acid
CID 146502180
methyl 4-(methoxymethoxy)-2-oxopentanoate
CID 10655279
3-[2-(1-carboxypropan-2-yloxy)ethoxy]butanoic acid
CID 139938687
(2R)-2-(2-methoxyethoxy)propan-1-ol
CID 118089106
tert-butyl (3S)-3-(methoxymethyl)-4-methylpentanoate
CID 123336860
ethane;2-(2-methoxyethoxy)butane
CID 168922397
4-(2-methoxyethoxy)pentan-2-ol
CID 64721506
tert-butyl 2-(1-methoxypropan-2-yloxy)propanoate
CID 66338285
4-(2-methoxyethoxy)pentanoic acid
CID 62215225
N-[2-(2-methoxyethoxy)propyl]-2-methylpropan-2-amine
CID 62457300
tert-butyl 3-[(2S)-hexan-2-yl]oxypropanoate
CID 89360486

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(2-methoxyethoxy)-2-oxopentanoate?
The IUPAC name of tert-butyl (4S)-4-(2-methoxyethoxy)-2-oxopentanoate (CID 129072372) is tert-butyl (4S)-4-(2-methoxyethoxy)-2-oxopentanoate.
What is the SMILES notation for tert-butyl (4S)-4-(2-methoxyethoxy)-2-oxopentanoate?
The canonical SMILES for tert-butyl (4S)-4-(2-methoxyethoxy)-2-oxopentanoate is COCCO[C@@H](C)CC(=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-(2-methoxyethoxy)-2-oxopentanoate?
The InChIKey is XAKGIKMWXWTAEP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H22O5/c1-9(16-7-6-15-5)8-10(13)11(14)17-12(2,3)4/h9H,6-8H2,1-5H3/t9-/m0/s1.
What are the key properties of tert-butyl (4S)-4-(2-methoxyethoxy)-2-oxopentanoate?
tert-butyl (4S)-4-(2-methoxyethoxy)-2-oxopentanoate has a molecular weight of 246.30 g/mol, XLogP of 1.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(2-methoxyethoxy)-2-oxopentanoate is sourced from PubChem (CID 129072372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).