ethyl (E,4R)-4-[(1R)-1-hydroxy-2-oxopropyl]dodec-2-enoate

C17H30O4 — CID 132558133

IUPACethyl (E,4R)-4-[(1R)-1-hydroxy-2-oxopropyl]dodec-2-enoate
SMILESCCCCCCCC[C@H](/C=C/C(=O)OCC)[C@@H](O)C(C)=O
InChIInChI=1S/C17H30O4/c1-4-6-7-8-9-10-11-15(17(20)14(3)18)12-13-16(19)21-5-2/h12-13,15,17,20H,4-11H2,1-3H3/b13-12+/t15-,17+/m1/s1
InChIKeyATTSAUCBRWTYMV-FDYUBVLSSA-N
MW298.42 g/mol
LogP3.42
Rot. Bonds12

About ethyl (E,4R)-4-[(1R)-1-hydroxy-2-oxopropyl]dodec-2-enoate

ethyl (E,4R)-4-[(1R)-1-hydroxy-2-oxopropyl]dodec-2-enoate (PubChem CID 132558133) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is ethyl (E,4R)-4-[(1R)-1-hydroxy-2-oxopropyl]dodec-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R)-4-[(1R)-1-hydroxy-2-oxopropyl]dodec-2-enoate
PubChem CID132558133
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Nameethyl (E,4R)-4-[(1R)-1-hydroxy-2-oxopropyl]dodec-2-enoate
SMILESCCCCCCCC[C@H](/C=C/C(=O)OCC)[C@@H](O)C(C)=O
InChIInChI=1S/C17H30O4/c1-4-6-7-8-9-10-11-15(17(20)14(3)18)12-13-16(19)21-5-2/h12-13,15,17,20H,4-11H2,1-3H3/b13-12+/t15-,17+/m1/s1
InChIKeyATTSAUCBRWTYMV-FDYUBVLSSA-N
XLogP3.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-4-[(1R)-1-hydroxy-2-oxopropyl]dodec-2-enoate?
The IUPAC name of ethyl (E,4R)-4-[(1R)-1-hydroxy-2-oxopropyl]dodec-2-enoate (CID 132558133) is ethyl (E,4R)-4-[(1R)-1-hydroxy-2-oxopropyl]dodec-2-enoate.
What is the SMILES notation for ethyl (E,4R)-4-[(1R)-1-hydroxy-2-oxopropyl]dodec-2-enoate?
The canonical SMILES for ethyl (E,4R)-4-[(1R)-1-hydroxy-2-oxopropyl]dodec-2-enoate is CCCCCCCC[C@H](/C=C/C(=O)OCC)[C@@H](O)C(C)=O.
What is the InChIKey of ethyl (E,4R)-4-[(1R)-1-hydroxy-2-oxopropyl]dodec-2-enoate?
The InChIKey is ATTSAUCBRWTYMV-FDYUBVLSSA-N. The full InChI is InChI=1S/C17H30O4/c1-4-6-7-8-9-10-11-15(17(20)14(3)18)12-13-16(19)21-5-2/h12-13,15,17,20H,4-11H2,1-3H3/b13-12+/t15-,17+/m1/s1.
What are the key properties of ethyl (E,4R)-4-[(1R)-1-hydroxy-2-oxopropyl]dodec-2-enoate?
ethyl (E,4R)-4-[(1R)-1-hydroxy-2-oxopropyl]dodec-2-enoate has a molecular weight of 298.42 g/mol, XLogP of 3.42, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R)-4-[(1R)-1-hydroxy-2-oxopropyl]dodec-2-enoate is sourced from PubChem (CID 132558133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).