[(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] undecanoate

C18H34O5 — CID 171121106

IUPAC[(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] undecanoate
SMILESCCCCCCCCCCC(=O)O[C@H](C(C)C)[C@@H](O)C(=O)OC
InChIInChI=1S/C18H34O5/c1-5-6-7-8-9-10-11-12-13-15(19)23-17(14(2)3)16(20)18(21)22-4/h14,16-17,20H,5-13H2,1-4H3/t16-,17-/m1/s1
InChIKeyFNQUAQOLDOZTBE-IAGOWNOFSA-N
MW330.47 g/mol
LogP3.62
Rot. Bonds13

About [(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] undecanoate

[(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] undecanoate (PubChem CID 171121106) has the molecular formula C18H34O5 and a molecular weight of 330.47 g/mol. Its IUPAC name is [(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] undecanoate.

Molecular Properties

Compound Name[(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] undecanoate
PubChem CID171121106
Molecular FormulaC18H34O5
Molecular Weight330.47 g/mol
Exact Mass330.24
IUPAC Name[(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] undecanoate
SMILESCCCCCCCCCCC(=O)O[C@H](C(C)C)[C@@H](O)C(=O)OC
InChIInChI=1S/C18H34O5/c1-5-6-7-8-9-10-11-12-13-15(19)23-17(14(2)3)16(20)18(21)22-4/h14,16-17,20H,5-13H2,1-4H3/t16-,17-/m1/s1
InChIKeyFNQUAQOLDOZTBE-IAGOWNOFSA-N
XLogP3.62
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] undecanoate?
The IUPAC name of [(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] undecanoate (CID 171121106) is [(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] undecanoate.
What is the SMILES notation for [(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] undecanoate?
The canonical SMILES for [(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] undecanoate is CCCCCCCCCCC(=O)O[C@H](C(C)C)[C@@H](O)C(=O)OC.
What is the InChIKey of [(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] undecanoate?
The InChIKey is FNQUAQOLDOZTBE-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H34O5/c1-5-6-7-8-9-10-11-12-13-15(19)23-17(14(2)3)16(20)18(21)22-4/h14,16-17,20H,5-13H2,1-4H3/t16-,17-/m1/s1.
What are the key properties of [(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] undecanoate?
[(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] undecanoate has a molecular weight of 330.47 g/mol, XLogP of 3.62, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] undecanoate is sourced from PubChem (CID 171121106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).