diethyl (2R,3S)-2-[(E)-hept-2-enyl]-3-hydroxybutanedioate

C15H26O5 — CID 57333838

IUPACdiethyl (2R,3S)-2-[(E)-hept-2-enyl]-3-hydroxybutanedioate
SMILESCCCC/C=C/C[C@@H](C(=O)OCC)[C@H](O)C(=O)OCC
InChIInChI=1S/C15H26O5/c1-4-7-8-9-10-11-12(14(17)19-5-2)13(16)15(18)20-6-3/h9-10,12-13,16H,4-8,11H2,1-3H3/b10-9+/t12-,13+/m1/s1
InChIKeyLRLYLUXVFQWWGC-GBYBRZQVSA-N
MW286.37 g/mol
LogP2.23
Rot. Bonds10

About diethyl (2R,3S)-2-[(E)-hept-2-enyl]-3-hydroxybutanedioate

diethyl (2R,3S)-2-[(E)-hept-2-enyl]-3-hydroxybutanedioate (PubChem CID 57333838) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is diethyl (2R,3S)-2-[(E)-hept-2-enyl]-3-hydroxybutanedioate.

Molecular Properties

Compound Namediethyl (2R,3S)-2-[(E)-hept-2-enyl]-3-hydroxybutanedioate
PubChem CID57333838
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Namediethyl (2R,3S)-2-[(E)-hept-2-enyl]-3-hydroxybutanedioate
SMILESCCCC/C=C/C[C@@H](C(=O)OCC)[C@H](O)C(=O)OCC
InChIInChI=1S/C15H26O5/c1-4-7-8-9-10-11-12(14(17)19-5-2)13(16)15(18)20-6-3/h9-10,12-13,16H,4-8,11H2,1-3H3/b10-9+/t12-,13+/m1/s1
InChIKeyLRLYLUXVFQWWGC-GBYBRZQVSA-N
XLogP2.23
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl (2R,3S)-2-[(E)-hept-2-enyl]-3-hydroxybutanedioate 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 diethyl (2R,3S)-2-[(E)-hept-2-enyl]-3-hydroxybutanedioate?
The IUPAC name of diethyl (2R,3S)-2-[(E)-hept-2-enyl]-3-hydroxybutanedioate (CID 57333838) is diethyl (2R,3S)-2-[(E)-hept-2-enyl]-3-hydroxybutanedioate.
What is the SMILES notation for diethyl (2R,3S)-2-[(E)-hept-2-enyl]-3-hydroxybutanedioate?
The canonical SMILES for diethyl (2R,3S)-2-[(E)-hept-2-enyl]-3-hydroxybutanedioate is CCCC/C=C/C[C@@H](C(=O)OCC)[C@H](O)C(=O)OCC.
What is the InChIKey of diethyl (2R,3S)-2-[(E)-hept-2-enyl]-3-hydroxybutanedioate?
The InChIKey is LRLYLUXVFQWWGC-GBYBRZQVSA-N. The full InChI is InChI=1S/C15H26O5/c1-4-7-8-9-10-11-12(14(17)19-5-2)13(16)15(18)20-6-3/h9-10,12-13,16H,4-8,11H2,1-3H3/b10-9+/t12-,13+/m1/s1.
What are the key properties of diethyl (2R,3S)-2-[(E)-hept-2-enyl]-3-hydroxybutanedioate?
diethyl (2R,3S)-2-[(E)-hept-2-enyl]-3-hydroxybutanedioate has a molecular weight of 286.37 g/mol, XLogP of 2.23, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,3S)-2-[(E)-hept-2-enyl]-3-hydroxybutanedioate is sourced from PubChem (CID 57333838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).