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

C19H36O5 — CID 171121102

IUPAC[(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H](C(C)C)[C@@H](O)C(=O)OC
InChIInChI=1S/C19H36O5/c1-5-6-7-8-9-10-11-12-13-14-16(20)24-18(15(2)3)17(21)19(22)23-4/h15,17-18,21H,5-14H2,1-4H3/t17-,18-/m1/s1
InChIKeyCKRCOYVDGHCAQO-QZTJIDSGSA-N
MW344.49 g/mol
LogP4.01
Rot. Bonds14

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

[(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] dodecanoate (PubChem CID 171121102) has the molecular formula C19H36O5 and a molecular weight of 344.49 g/mol. Its IUPAC name is [(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] dodecanoate.

Molecular Properties

Compound Name[(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] dodecanoate
PubChem CID171121102
Molecular FormulaC19H36O5
Molecular Weight344.49 g/mol
Exact Mass344.26
IUPAC Name[(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H](C(C)C)[C@@H](O)C(=O)OC
InChIInChI=1S/C19H36O5/c1-5-6-7-8-9-10-11-12-13-14-16(20)24-18(15(2)3)17(21)19(22)23-4/h15,17-18,21H,5-14H2,1-4H3/t17-,18-/m1/s1
InChIKeyCKRCOYVDGHCAQO-QZTJIDSGSA-N
XLogP4.01
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.49
LogP ≤ 54.01
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] dodecanoate?
The IUPAC name of [(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] dodecanoate (CID 171121102) is [(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] dodecanoate.
What is the SMILES notation for [(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] dodecanoate?
The canonical SMILES for [(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] dodecanoate is CCCCCCCCCCCC(=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] dodecanoate?
The InChIKey is CKRCOYVDGHCAQO-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H36O5/c1-5-6-7-8-9-10-11-12-13-14-16(20)24-18(15(2)3)17(21)19(22)23-4/h15,17-18,21H,5-14H2,1-4H3/t17-,18-/m1/s1.
What are the key properties of [(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] dodecanoate?
[(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] dodecanoate has a molecular weight of 344.49 g/mol, XLogP of 4.01, 14 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] dodecanoate is sourced from PubChem (CID 171121102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).