ethyl (2R,3S)-2,3-dihydroxy-2-methyloctanoate

C11H22O4 — CID 132575458

IUPACethyl (2R,3S)-2,3-dihydroxy-2-methyloctanoate
SMILESCCCCC[C@H](O)[C@@](C)(O)C(=O)OCC
InChIInChI=1S/C11H22O4/c1-4-6-7-8-9(12)11(3,14)10(13)15-5-2/h9,12,14H,4-8H2,1-3H3/t9-,11+/m0/s1
InChIKeyGVZLTEYTBCNDBJ-GXSJLCMTSA-N
MW218.29 g/mol
LogP1.24
Rot. Bonds7

About ethyl (2R,3S)-2,3-dihydroxy-2-methyloctanoate

ethyl (2R,3S)-2,3-dihydroxy-2-methyloctanoate (PubChem CID 132575458) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is ethyl (2R,3S)-2,3-dihydroxy-2-methyloctanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-2,3-dihydroxy-2-methyloctanoate
PubChem CID132575458
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Nameethyl (2R,3S)-2,3-dihydroxy-2-methyloctanoate
SMILESCCCCC[C@H](O)[C@@](C)(O)C(=O)OCC
InChIInChI=1S/C11H22O4/c1-4-6-7-8-9(12)11(3,14)10(13)15-5-2/h9,12,14H,4-8H2,1-3H3/t9-,11+/m0/s1
InChIKeyGVZLTEYTBCNDBJ-GXSJLCMTSA-N
XLogP1.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-2,3-dihydroxy-2-methyloctanoate?
The IUPAC name of ethyl (2R,3S)-2,3-dihydroxy-2-methyloctanoate (CID 132575458) is ethyl (2R,3S)-2,3-dihydroxy-2-methyloctanoate.
What is the SMILES notation for ethyl (2R,3S)-2,3-dihydroxy-2-methyloctanoate?
The canonical SMILES for ethyl (2R,3S)-2,3-dihydroxy-2-methyloctanoate is CCCCC[C@H](O)[C@@](C)(O)C(=O)OCC.
What is the InChIKey of ethyl (2R,3S)-2,3-dihydroxy-2-methyloctanoate?
The InChIKey is GVZLTEYTBCNDBJ-GXSJLCMTSA-N. The full InChI is InChI=1S/C11H22O4/c1-4-6-7-8-9(12)11(3,14)10(13)15-5-2/h9,12,14H,4-8H2,1-3H3/t9-,11+/m0/s1.
What are the key properties of ethyl (2R,3S)-2,3-dihydroxy-2-methyloctanoate?
ethyl (2R,3S)-2,3-dihydroxy-2-methyloctanoate has a molecular weight of 218.29 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-2,3-dihydroxy-2-methyloctanoate is sourced from PubChem (CID 132575458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).