diethyl 2-[(2E,4R)-4-hydroxyhexa-2,5-dienyl]propanedioate

C13H20O5 — CID 53231104

IUPACdiethyl 2-[(2E,4R)-4-hydroxyhexa-2,5-dienyl]propanedioate
SMILESC=C[C@@H](O)/C=C/CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H20O5/c1-4-10(14)8-7-9-11(12(15)17-5-2)13(16)18-6-3/h4,7-8,10-11,14H,1,5-6,9H2,2-3H3/b8-7+/t10-/m1/s1
InChIKeyDKORKZIRFBNBJQ-QROSGCPLSA-N
MW256.30 g/mol
LogP1.22
Rot. Bonds8

About diethyl 2-[(2E,4R)-4-hydroxyhexa-2,5-dienyl]propanedioate

diethyl 2-[(2E,4R)-4-hydroxyhexa-2,5-dienyl]propanedioate (PubChem CID 53231104) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is diethyl 2-[(2E,4R)-4-hydroxyhexa-2,5-dienyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2E,4R)-4-hydroxyhexa-2,5-dienyl]propanedioate
PubChem CID53231104
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namediethyl 2-[(2E,4R)-4-hydroxyhexa-2,5-dienyl]propanedioate
SMILESC=C[C@@H](O)/C=C/CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H20O5/c1-4-10(14)8-7-9-11(12(15)17-5-2)13(16)18-6-3/h4,7-8,10-11,14H,1,5-6,9H2,2-3H3/b8-7+/t10-/m1/s1
InChIKeyDKORKZIRFBNBJQ-QROSGCPLSA-N
XLogP1.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.22
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

[(3S,4E,6E,12E)-3,14-dihydroxytetradeca-4,6,12-trien-8,10-diynyl] 3-methylbutanoate
CID 11544212
3,14-Dihydroxytetradeca-4,6,12-trien-8,10-diynyl 3-methylbutanoate
CID 73001624
Dendrodolide G
CID 139585365
Dendrodolide F
CID 139587617
3-Hydroxy-4-hexenoic acid, ethyl ester
CID 5462990
Diethyl 2-[(2E)-2-butenyl]malonate
CID 5466541
Tert-butyl 3-hydroxy-2-methylpent-4-enoate
CID 23372215
Methyl 6-hydroxycyclohexa-2,4-diene-1-carboxylate
CID 123625865
[(3R,4E,6E,12E)-3,14-dihydroxytetradeca-4,6,12-trien-8,10-diynyl] 3-methylbutanoate
CID 163015088
4-Hexenoic acid, 3-hydroxy-2-methyl-, methyl ester, (R*,R*)-
CID 5368117
Propanedioic acid, 2-butenyl-, diethyl ester, (Z)-
CID 5466559
diethyl 2-[(E)-hex-2-enyl]propanedioate
CID 10999194

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2E,4R)-4-hydroxyhexa-2,5-dienyl]propanedioate?
The IUPAC name of diethyl 2-[(2E,4R)-4-hydroxyhexa-2,5-dienyl]propanedioate (CID 53231104) is diethyl 2-[(2E,4R)-4-hydroxyhexa-2,5-dienyl]propanedioate.
What is the SMILES notation for diethyl 2-[(2E,4R)-4-hydroxyhexa-2,5-dienyl]propanedioate?
The canonical SMILES for diethyl 2-[(2E,4R)-4-hydroxyhexa-2,5-dienyl]propanedioate is C=C[C@@H](O)/C=C/CC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2E,4R)-4-hydroxyhexa-2,5-dienyl]propanedioate?
The InChIKey is DKORKZIRFBNBJQ-QROSGCPLSA-N. The full InChI is InChI=1S/C13H20O5/c1-4-10(14)8-7-9-11(12(15)17-5-2)13(16)18-6-3/h4,7-8,10-11,14H,1,5-6,9H2,2-3H3/b8-7+/t10-/m1/s1.
What are the key properties of diethyl 2-[(2E,4R)-4-hydroxyhexa-2,5-dienyl]propanedioate?
diethyl 2-[(2E,4R)-4-hydroxyhexa-2,5-dienyl]propanedioate has a molecular weight of 256.30 g/mol, XLogP of 1.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2E,4R)-4-hydroxyhexa-2,5-dienyl]propanedioate is sourced from PubChem (CID 53231104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).