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

C19H34O5 — CID 171121108

IUPAC[(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] (E)-dodec-2-enoate
SMILESCCCCCCCCC/C=C/C(=O)O[C@H](C(C)C)[C@@H](O)C(=O)OC
InChIInChI=1S/C19H34O5/c1-5-6-7-8-9-10-11-12-13-14-16(20)24-18(15(2)3)17(21)19(22)23-4/h13-15,17-18,21H,5-12H2,1-4H3/b14-13+/t17-,18-/m1/s1
InChIKeyCZANFKNWSHKBBG-XNVVNFSMSA-N
MW342.48 g/mol
LogP3.79
Rot. Bonds13

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

[(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] (E)-dodec-2-enoate (PubChem CID 171121108) has the molecular formula C19H34O5 and a molecular weight of 342.48 g/mol. Its IUPAC name is [(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] (E)-dodec-2-enoate.

Molecular Properties

Compound Name[(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] (E)-dodec-2-enoate
PubChem CID171121108
Molecular FormulaC19H34O5
Molecular Weight342.48 g/mol
Exact Mass342.24
IUPAC Name[(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] (E)-dodec-2-enoate
SMILESCCCCCCCCC/C=C/C(=O)O[C@H](C(C)C)[C@@H](O)C(=O)OC
InChIInChI=1S/C19H34O5/c1-5-6-7-8-9-10-11-12-13-14-16(20)24-18(15(2)3)17(21)19(22)23-4/h13-15,17-18,21H,5-12H2,1-4H3/b14-13+/t17-,18-/m1/s1
InChIKeyCZANFKNWSHKBBG-XNVVNFSMSA-N
XLogP3.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] (E)-dodec-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] (E)-dodec-2-enoate?
The IUPAC name of [(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] (E)-dodec-2-enoate (CID 171121108) is [(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] (E)-dodec-2-enoate.
What is the SMILES notation for [(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] (E)-dodec-2-enoate?
The canonical SMILES for [(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] (E)-dodec-2-enoate is CCCCCCCCC/C=C/C(=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] (E)-dodec-2-enoate?
The InChIKey is CZANFKNWSHKBBG-XNVVNFSMSA-N. The full InChI is InChI=1S/C19H34O5/c1-5-6-7-8-9-10-11-12-13-14-16(20)24-18(15(2)3)17(21)19(22)23-4/h13-15,17-18,21H,5-12H2,1-4H3/b14-13+/t17-,18-/m1/s1.
What are the key properties of [(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] (E)-dodec-2-enoate?
[(2R,3R)-2-hydroxy-1-methoxy-4-methyl-1-oxopentan-3-yl] (E)-dodec-2-enoate has a molecular weight of 342.48 g/mol, XLogP of 3.79, 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] (E)-dodec-2-enoate is sourced from PubChem (CID 171121108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).