diethyl 2-[(E,5S)-5-hydroxy-4-methylhex-3-enyl]propanedioate

C14H24O5 — CID 10540116

IUPACdiethyl 2-[(E,5S)-5-hydroxy-4-methylhex-3-enyl]propanedioate
SMILESCCOC(=O)C(CC/C=C(\C)[C@H](C)O)C(=O)OCC
InChIInChI=1S/C14H24O5/c1-5-18-13(16)12(14(17)19-6-2)9-7-8-10(3)11(4)15/h8,11-12,15H,5-7,9H2,1-4H3/b10-8+/t11-/m0/s1
InChIKeyBKKUKQOYXHEAHG-UQSGXBNBSA-N
MW272.34 g/mol
LogP1.84
Rot. Bonds8

About diethyl 2-[(E,5S)-5-hydroxy-4-methylhex-3-enyl]propanedioate

diethyl 2-[(E,5S)-5-hydroxy-4-methylhex-3-enyl]propanedioate (PubChem CID 10540116) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is diethyl 2-[(E,5S)-5-hydroxy-4-methylhex-3-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E,5S)-5-hydroxy-4-methylhex-3-enyl]propanedioate
PubChem CID10540116
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Namediethyl 2-[(E,5S)-5-hydroxy-4-methylhex-3-enyl]propanedioate
SMILESCCOC(=O)C(CC/C=C(\C)[C@H](C)O)C(=O)OCC
InChIInChI=1S/C14H24O5/c1-5-18-13(16)12(14(17)19-6-2)9-7-8-10(3)11(4)15/h8,11-12,15H,5-7,9H2,1-4H3/b10-8+/t11-/m0/s1
InChIKeyBKKUKQOYXHEAHG-UQSGXBNBSA-N
XLogP1.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.84
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'}

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Related Compounds

Striatisporin A
CID 11357243
Cubensic acid
CID 11606134
3,7,11,15-Tetrahydroxy-18-(hydroxymethyl)-2,4,6,10,14,16,20-heptamethyldocosa-4,8,12,16-tetraenoic acid
CID 73027129
4-Hydroxy-2-methyl-2,3,4,7-tetrahydrooxecine-8,10-dione
CID 85092674
Decarestrictine H
CID 101635653
Gliomacid B
CID 139590656
(2S,4R,5E)-4-hydroxy-2-methyl-2,3,4,7-tetrahydrooxecine-8,10-dione
CID 162879923
(2R,3R,4E,6S,7S,8E,10S,11S,12E,14S,15R,16E,18R,20S)-3,7,11,15-tetrahydroxy-18-(hydroxymethyl)-2,4,6,10,14,16,20-heptamethyldocosa-4,8,12,16-tetraenoic acid
CID 162920251
5,8-Dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-6,9-dien-2-one
CID 162931807
[(1R,2E,4S,6S,8E,12E)-4-hydroxy-3,9,13-trimethyl-6-prop-1-en-2-ylcyclotetradeca-2,8,12-trien-1-yl] (2R,3S)-3-hydroxy-2-methylbutanoate
CID 163046586
3,7,11,15-Tetrahydroxy-2,6,10,14,16,18-hexamethylicosa-4,8,12,16-tetraenoic acid
CID 71446702
(E)-3-hydroxy-4-methylhex-4-enoic acid
CID 10606861

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E,5S)-5-hydroxy-4-methylhex-3-enyl]propanedioate?
The IUPAC name of diethyl 2-[(E,5S)-5-hydroxy-4-methylhex-3-enyl]propanedioate (CID 10540116) is diethyl 2-[(E,5S)-5-hydroxy-4-methylhex-3-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(E,5S)-5-hydroxy-4-methylhex-3-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(E,5S)-5-hydroxy-4-methylhex-3-enyl]propanedioate is CCOC(=O)C(CC/C=C(\C)[C@H](C)O)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E,5S)-5-hydroxy-4-methylhex-3-enyl]propanedioate?
The InChIKey is BKKUKQOYXHEAHG-UQSGXBNBSA-N. The full InChI is InChI=1S/C14H24O5/c1-5-18-13(16)12(14(17)19-6-2)9-7-8-10(3)11(4)15/h8,11-12,15H,5-7,9H2,1-4H3/b10-8+/t11-/m0/s1.
What are the key properties of diethyl 2-[(E,5S)-5-hydroxy-4-methylhex-3-enyl]propanedioate?
diethyl 2-[(E,5S)-5-hydroxy-4-methylhex-3-enyl]propanedioate has a molecular weight of 272.34 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E,5S)-5-hydroxy-4-methylhex-3-enyl]propanedioate is sourced from PubChem (CID 10540116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).