diethyl 2-[(2R,3S)-2-ethenyl-3-hydroxy-4-methylpentyl]propanedioate

C15H26O5 — CID 134861208

IUPACdiethyl 2-[(2R,3S)-2-ethenyl-3-hydroxy-4-methylpentyl]propanedioate
SMILESC=C[C@@H](CC(C(=O)OCC)C(=O)OCC)[C@@H](O)C(C)C
InChIInChI=1S/C15H26O5/c1-6-11(13(16)10(4)5)9-12(14(17)19-7-2)15(18)20-8-3/h6,10-13,16H,1,7-9H2,2-5H3/t11-,13-/m0/s1
InChIKeyVJTALNPRVATAMT-AAEUAGOBSA-N
MW286.37 g/mol
LogP1.94
Rot. Bonds9

About diethyl 2-[(2R,3S)-2-ethenyl-3-hydroxy-4-methylpentyl]propanedioate

diethyl 2-[(2R,3S)-2-ethenyl-3-hydroxy-4-methylpentyl]propanedioate (PubChem CID 134861208) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is diethyl 2-[(2R,3S)-2-ethenyl-3-hydroxy-4-methylpentyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2R,3S)-2-ethenyl-3-hydroxy-4-methylpentyl]propanedioate
PubChem CID134861208
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Namediethyl 2-[(2R,3S)-2-ethenyl-3-hydroxy-4-methylpentyl]propanedioate
SMILESC=C[C@@H](CC(C(=O)OCC)C(=O)OCC)[C@@H](O)C(C)C
InChIInChI=1S/C15H26O5/c1-6-11(13(16)10(4)5)9-12(14(17)19-7-2)15(18)20-8-3/h6,10-13,16H,1,7-9H2,2-5H3/t11-,13-/m0/s1
InChIKeyVJTALNPRVATAMT-AAEUAGOBSA-N
XLogP1.94
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl 2-[(2R,3S)-2-ethenyl-3-hydroxy-4-methylpentyl]propanedioate with MolForge

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

Launch Full Analysis

Related Compounds

Narbonolide
CID 5282035
Sekothrixide
CID 6439419
(9S)-Dihydronarbonolide
CID 9543569
(3R,4S,5R,6R)-4-hydroxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-one
CID 11481545
4-[(2S,5S)-5-hydroxy-3-methylideneoct-7-en-2-yl]oxetan-2-one
CID 11735959
(2S,3R,4R,6S)-3-hydroxy-2,4,6-trimethyloct-7-enoic acid
CID 24754786
Methyl [(2R,4S,6R)-6-allyl-4-hydroxytetrahydro-2H-pyran-2-yl]acetate
CID 24794383
[(4S,6S,8S)-6-methoxy-8-methyl-10-oxodecan-4-yl] (3R)-3-hydroxyhex-5-enoate
CID 24874526
Ethyl 5-hydroxy-2,2-dimethyloct-7-enoate
CID 101473123
dimethyl 2-[(2S,3R)-2-ethenyl-3-hydroxyundecyl]propanedioate
CID 101544603
(5S,7R,9S,11E,14S)-5,7,9,11-tetramethyl-14-[(2R,3R,4S,5R,6R,7S)-3,5,7-trihydroxy-4,6-dimethylnonan-2-yl]-1-oxacyclotetradec-11-ene-2,4-dione
CID 102135093
2-O-[(1S,2S,3R)-2-ethoxycarbonyl-3-[(1S)-1-hydroxybut-3-enyl]cyclopropyl] 1-O-ethyl oxalate
CID 134831539

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2R,3S)-2-ethenyl-3-hydroxy-4-methylpentyl]propanedioate?
The IUPAC name of diethyl 2-[(2R,3S)-2-ethenyl-3-hydroxy-4-methylpentyl]propanedioate (CID 134861208) is diethyl 2-[(2R,3S)-2-ethenyl-3-hydroxy-4-methylpentyl]propanedioate.
What is the SMILES notation for diethyl 2-[(2R,3S)-2-ethenyl-3-hydroxy-4-methylpentyl]propanedioate?
The canonical SMILES for diethyl 2-[(2R,3S)-2-ethenyl-3-hydroxy-4-methylpentyl]propanedioate is C=C[C@@H](CC(C(=O)OCC)C(=O)OCC)[C@@H](O)C(C)C.
What is the InChIKey of diethyl 2-[(2R,3S)-2-ethenyl-3-hydroxy-4-methylpentyl]propanedioate?
The InChIKey is VJTALNPRVATAMT-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H26O5/c1-6-11(13(16)10(4)5)9-12(14(17)19-7-2)15(18)20-8-3/h6,10-13,16H,1,7-9H2,2-5H3/t11-,13-/m0/s1.
What are the key properties of diethyl 2-[(2R,3S)-2-ethenyl-3-hydroxy-4-methylpentyl]propanedioate?
diethyl 2-[(2R,3S)-2-ethenyl-3-hydroxy-4-methylpentyl]propanedioate has a molecular weight of 286.37 g/mol, XLogP of 1.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2R,3S)-2-ethenyl-3-hydroxy-4-methylpentyl]propanedioate is sourced from PubChem (CID 134861208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).