ethyl (2S,3S)-2-methyl-3-(oxan-2-yloxy)butanoate

C12H22O4 — CID 11470257

IUPACethyl (2S,3S)-2-methyl-3-(oxan-2-yloxy)butanoate
SMILESCCOC(=O)[C@@H](C)[C@H](C)OC1CCCCO1
InChIInChI=1S/C12H22O4/c1-4-14-12(13)9(2)10(3)16-11-7-5-6-8-15-11/h9-11H,4-8H2,1-3H3/t9-,10-,11?/m0/s1
InChIKeyHKDLLAXTWASFNJ-QRHSGQBVSA-N
MW230.30 g/mol
LogP2.12
Rot. Bonds5

About ethyl (2S,3S)-2-methyl-3-(oxan-2-yloxy)butanoate

ethyl (2S,3S)-2-methyl-3-(oxan-2-yloxy)butanoate (PubChem CID 11470257) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is ethyl (2S,3S)-2-methyl-3-(oxan-2-yloxy)butanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-methyl-3-(oxan-2-yloxy)butanoate
PubChem CID11470257
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Nameethyl (2S,3S)-2-methyl-3-(oxan-2-yloxy)butanoate
SMILESCCOC(=O)[C@@H](C)[C@H](C)OC1CCCCO1
InChIInChI=1S/C12H22O4/c1-4-14-12(13)9(2)10(3)16-11-7-5-6-8-15-11/h9-11H,4-8H2,1-3H3/t9-,10-,11?/m0/s1
InChIKeyHKDLLAXTWASFNJ-QRHSGQBVSA-N
XLogP2.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-methyl-3-(oxan-2-yloxy)butanoate?
The IUPAC name of ethyl (2S,3S)-2-methyl-3-(oxan-2-yloxy)butanoate (CID 11470257) is ethyl (2S,3S)-2-methyl-3-(oxan-2-yloxy)butanoate.
What is the SMILES notation for ethyl (2S,3S)-2-methyl-3-(oxan-2-yloxy)butanoate?
The canonical SMILES for ethyl (2S,3S)-2-methyl-3-(oxan-2-yloxy)butanoate is CCOC(=O)[C@@H](C)[C@H](C)OC1CCCCO1.
What is the InChIKey of ethyl (2S,3S)-2-methyl-3-(oxan-2-yloxy)butanoate?
The InChIKey is HKDLLAXTWASFNJ-QRHSGQBVSA-N. The full InChI is InChI=1S/C12H22O4/c1-4-14-12(13)9(2)10(3)16-11-7-5-6-8-15-11/h9-11H,4-8H2,1-3H3/t9-,10-,11?/m0/s1.
What are the key properties of ethyl (2S,3S)-2-methyl-3-(oxan-2-yloxy)butanoate?
ethyl (2S,3S)-2-methyl-3-(oxan-2-yloxy)butanoate has a molecular weight of 230.30 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-methyl-3-(oxan-2-yloxy)butanoate is sourced from PubChem (CID 11470257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).