ethyl (4R,5R)-5-hydroxy-4,6-dimethyl-3-oxohept-6-enoate

C11H18O4 — CID 134855257

IUPACethyl (4R,5R)-5-hydroxy-4,6-dimethyl-3-oxohept-6-enoate
SMILESC=C(C)[C@H](O)[C@@H](C)C(=O)CC(=O)OCC
InChIInChI=1S/C11H18O4/c1-5-15-10(13)6-9(12)8(4)11(14)7(2)3/h8,11,14H,2,5-6H2,1,3-4H3/t8-,11-/m0/s1
InChIKeyDCZBZCLWVPZBRL-KWQFWETISA-N
MW214.26 g/mol
LogP1.08
Rot. Bonds6

About ethyl (4R,5R)-5-hydroxy-4,6-dimethyl-3-oxohept-6-enoate

ethyl (4R,5R)-5-hydroxy-4,6-dimethyl-3-oxohept-6-enoate (PubChem CID 134855257) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl (4R,5R)-5-hydroxy-4,6-dimethyl-3-oxohept-6-enoate.

Molecular Properties

Compound Nameethyl (4R,5R)-5-hydroxy-4,6-dimethyl-3-oxohept-6-enoate
PubChem CID134855257
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl (4R,5R)-5-hydroxy-4,6-dimethyl-3-oxohept-6-enoate
SMILESC=C(C)[C@H](O)[C@@H](C)C(=O)CC(=O)OCC
InChIInChI=1S/C11H18O4/c1-5-15-10(13)6-9(12)8(4)11(14)7(2)3/h8,11,14H,2,5-6H2,1,3-4H3/t8-,11-/m0/s1
InChIKeyDCZBZCLWVPZBRL-KWQFWETISA-N
XLogP1.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (4R,5R)-5-hydroxy-4,6-dimethyl-3-oxohept-6-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 ethyl (4R,5R)-5-hydroxy-4,6-dimethyl-3-oxohept-6-enoate?
The IUPAC name of ethyl (4R,5R)-5-hydroxy-4,6-dimethyl-3-oxohept-6-enoate (CID 134855257) is ethyl (4R,5R)-5-hydroxy-4,6-dimethyl-3-oxohept-6-enoate.
What is the SMILES notation for ethyl (4R,5R)-5-hydroxy-4,6-dimethyl-3-oxohept-6-enoate?
The canonical SMILES for ethyl (4R,5R)-5-hydroxy-4,6-dimethyl-3-oxohept-6-enoate is C=C(C)[C@H](O)[C@@H](C)C(=O)CC(=O)OCC.
What is the InChIKey of ethyl (4R,5R)-5-hydroxy-4,6-dimethyl-3-oxohept-6-enoate?
The InChIKey is DCZBZCLWVPZBRL-KWQFWETISA-N. The full InChI is InChI=1S/C11H18O4/c1-5-15-10(13)6-9(12)8(4)11(14)7(2)3/h8,11,14H,2,5-6H2,1,3-4H3/t8-,11-/m0/s1.
What are the key properties of ethyl (4R,5R)-5-hydroxy-4,6-dimethyl-3-oxohept-6-enoate?
ethyl (4R,5R)-5-hydroxy-4,6-dimethyl-3-oxohept-6-enoate has a molecular weight of 214.26 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-5-hydroxy-4,6-dimethyl-3-oxohept-6-enoate is sourced from PubChem (CID 134855257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).