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

C18H34O5 — CID 171121107

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

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

[(2R,3R)-3-hydroxy-1-methoxy-4-methyl-1-oxopentan-2-yl] undecanoate (PubChem CID 171121107) has the molecular formula C18H34O5 and a molecular weight of 330.47 g/mol. Its IUPAC name is [(2R,3R)-3-hydroxy-1-methoxy-4-methyl-1-oxopentan-2-yl] undecanoate.

Molecular Properties

Compound Name[(2R,3R)-3-hydroxy-1-methoxy-4-methyl-1-oxopentan-2-yl] undecanoate
PubChem CID171121107
Molecular FormulaC18H34O5
Molecular Weight330.47 g/mol
Exact Mass330.24
IUPAC Name[(2R,3R)-3-hydroxy-1-methoxy-4-methyl-1-oxopentan-2-yl] undecanoate
SMILESCCCCCCCCCCC(=O)O[C@@H](C(=O)OC)[C@H](O)C(C)C
InChIInChI=1S/C18H34O5/c1-5-6-7-8-9-10-11-12-13-15(19)23-17(18(21)22-4)16(20)14(2)3/h14,16-17,20H,5-13H2,1-4H3/t16-,17-/m1/s1
InChIKeyWJMXFHHTKZEBBE-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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Related Compounds

(1-methoxy-3-methyl-1-oxobutan-2-yl) (Z)-octadec-9-enoate
CID 58096941
(1-ethoxy-3-methyl-1-oxobutan-2-yl) octanoate
CID 58096719
(1-ethoxy-3-methyl-1-oxobutan-2-yl) dodecanoate
CID 58052162
diethyl 2,3-di(octadecanoyloxy)butanedioate
CID 134237476
1-hydroxyethyl hexadecanoate
CID 87454687
1-hydroxyethyl decanoate
CID 176884014
methyl hexadecanoate;propan-2-yl hexadecanoate
CID 157210110
[(2S)-3-methylbutan-2-yl] octanoate
CID 118411407
1-aminoethyl decanoate
CID 87547112
3-methylbutan-2-yl icosanoate
CID 58052123
(2R,3R)-2,3-di(tetradecanoyloxy)butanedioic acid
CID 88514645
1,1-dihydroxypropan-2-yl octadecanoate
CID 130277700

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-hydroxy-1-methoxy-4-methyl-1-oxopentan-2-yl] undecanoate?
The IUPAC name of [(2R,3R)-3-hydroxy-1-methoxy-4-methyl-1-oxopentan-2-yl] undecanoate (CID 171121107) is [(2R,3R)-3-hydroxy-1-methoxy-4-methyl-1-oxopentan-2-yl] undecanoate.
What is the SMILES notation for [(2R,3R)-3-hydroxy-1-methoxy-4-methyl-1-oxopentan-2-yl] undecanoate?
The canonical SMILES for [(2R,3R)-3-hydroxy-1-methoxy-4-methyl-1-oxopentan-2-yl] undecanoate is CCCCCCCCCCC(=O)O[C@@H](C(=O)OC)[C@H](O)C(C)C.
What is the InChIKey of [(2R,3R)-3-hydroxy-1-methoxy-4-methyl-1-oxopentan-2-yl] undecanoate?
The InChIKey is WJMXFHHTKZEBBE-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H34O5/c1-5-6-7-8-9-10-11-12-13-15(19)23-17(18(21)22-4)16(20)14(2)3/h14,16-17,20H,5-13H2,1-4H3/t16-,17-/m1/s1.
What are the key properties of [(2R,3R)-3-hydroxy-1-methoxy-4-methyl-1-oxopentan-2-yl] undecanoate?
[(2R,3R)-3-hydroxy-1-methoxy-4-methyl-1-oxopentan-2-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)-3-hydroxy-1-methoxy-4-methyl-1-oxopentan-2-yl] undecanoate is sourced from PubChem (CID 171121107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).