ethyl (E,4R,5R)-5-hydroxy-6-oxo-4-propylhept-2-enoate

C12H20O4 — CID 102450904

IUPACethyl (E,4R,5R)-5-hydroxy-6-oxo-4-propylhept-2-enoate
SMILESCCC[C@H](/C=C/C(=O)OCC)[C@@H](O)C(C)=O
InChIInChI=1S/C12H20O4/c1-4-6-10(12(15)9(3)13)7-8-11(14)16-5-2/h7-8,10,12,15H,4-6H2,1-3H3/b8-7+/t10-,12+/m1/s1
InChIKeyVOCZBGMIDAFMEH-XEEGDWHKSA-N
MW228.29 g/mol
LogP1.47
Rot. Bonds7

About ethyl (E,4R,5R)-5-hydroxy-6-oxo-4-propylhept-2-enoate

ethyl (E,4R,5R)-5-hydroxy-6-oxo-4-propylhept-2-enoate (PubChem CID 102450904) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl (E,4R,5R)-5-hydroxy-6-oxo-4-propylhept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R,5R)-5-hydroxy-6-oxo-4-propylhept-2-enoate
PubChem CID102450904
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl (E,4R,5R)-5-hydroxy-6-oxo-4-propylhept-2-enoate
SMILESCCC[C@H](/C=C/C(=O)OCC)[C@@H](O)C(C)=O
InChIInChI=1S/C12H20O4/c1-4-6-10(12(15)9(3)13)7-8-11(14)16-5-2/h7-8,10,12,15H,4-6H2,1-3H3/b8-7+/t10-,12+/m1/s1
InChIKeyVOCZBGMIDAFMEH-XEEGDWHKSA-N
XLogP1.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R,5R)-5-hydroxy-6-oxo-4-propylhept-2-enoate?
The IUPAC name of ethyl (E,4R,5R)-5-hydroxy-6-oxo-4-propylhept-2-enoate (CID 102450904) is ethyl (E,4R,5R)-5-hydroxy-6-oxo-4-propylhept-2-enoate.
What is the SMILES notation for ethyl (E,4R,5R)-5-hydroxy-6-oxo-4-propylhept-2-enoate?
The canonical SMILES for ethyl (E,4R,5R)-5-hydroxy-6-oxo-4-propylhept-2-enoate is CCC[C@H](/C=C/C(=O)OCC)[C@@H](O)C(C)=O.
What is the InChIKey of ethyl (E,4R,5R)-5-hydroxy-6-oxo-4-propylhept-2-enoate?
The InChIKey is VOCZBGMIDAFMEH-XEEGDWHKSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-6-10(12(15)9(3)13)7-8-11(14)16-5-2/h7-8,10,12,15H,4-6H2,1-3H3/b8-7+/t10-,12+/m1/s1.
What are the key properties of ethyl (E,4R,5R)-5-hydroxy-6-oxo-4-propylhept-2-enoate?
ethyl (E,4R,5R)-5-hydroxy-6-oxo-4-propylhept-2-enoate has a molecular weight of 228.29 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R,5R)-5-hydroxy-6-oxo-4-propylhept-2-enoate is sourced from PubChem (CID 102450904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).