diethyl 2-[(3Z)-hexa-1,3,5-trien-2-yl]propanedioate

C13H18O4 — CID 143898880

IUPACdiethyl 2-[(3Z)-hexa-1,3,5-trien-2-yl]propanedioate
SMILESC=C/C=C\C(=C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H18O4/c1-5-8-9-10(4)11(12(14)16-6-2)13(15)17-7-3/h5,8-9,11H,1,4,6-7H2,2-3H3/b9-8-
InChIKeyUVZBXKRRBWSGDK-HJWRWDBZSA-N
MW238.28 g/mol
LogP2.03
Rot. Bonds7

About diethyl 2-[(3Z)-hexa-1,3,5-trien-2-yl]propanedioate

diethyl 2-[(3Z)-hexa-1,3,5-trien-2-yl]propanedioate (PubChem CID 143898880) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is diethyl 2-[(3Z)-hexa-1,3,5-trien-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3Z)-hexa-1,3,5-trien-2-yl]propanedioate
PubChem CID143898880
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namediethyl 2-[(3Z)-hexa-1,3,5-trien-2-yl]propanedioate
SMILESC=C/C=C\C(=C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H18O4/c1-5-8-9-10(4)11(12(14)16-6-2)13(15)17-7-3/h5,8-9,11H,1,4,6-7H2,2-3H3/b9-8-
InChIKeyUVZBXKRRBWSGDK-HJWRWDBZSA-N
XLogP2.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(C,N-dimethylcarbonimidoyl)-3-methyl-4-methylideneocta-5,7-dienoate
CID 90948671
tetraethyl (E)-2,5-dioxohex-3-ene-1,1,6,6-tetracarboxylate
CID 6371360
ethyl (2E)-nona-2,4,6,8-tetraenoate
CID 149162972
ethane;ethyl (3S,4E,5Z)-4-ethylidene-3-hydroxyocta-5,7-dienoate
CID 145420961
4-ethoxy-3-ethoxycarbonyl-2-methylidene-4-oxobutanoic acid
CID 10489613
ethyl [(2E,3Z)-2-ethylidenehexa-3,5-dienyl] carbonate
CID 142095752
2-methyl-3-methylidenehepta-4,6-dienoic acid
CID 123881666
ethyl hexa-3,5-dienoate
CID 54153384
ethane;(3Z)-6-methyl-5-methylideneocta-1,3-diene;hydroiodide
CID 143199544
ethyl 2-cyano-3-methylidenepent-4-enoate
CID 123602398
ethyl (4E,6E)-2-acetyl-3-oxoocta-4,6-dienoate
CID 10632895
ethyl (2E,8E)-undeca-2,8,10-trienoate
CID 15013142

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3Z)-hexa-1,3,5-trien-2-yl]propanedioate?
The IUPAC name of diethyl 2-[(3Z)-hexa-1,3,5-trien-2-yl]propanedioate (CID 143898880) is diethyl 2-[(3Z)-hexa-1,3,5-trien-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(3Z)-hexa-1,3,5-trien-2-yl]propanedioate?
The canonical SMILES for diethyl 2-[(3Z)-hexa-1,3,5-trien-2-yl]propanedioate is C=C/C=C\C(=C)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3Z)-hexa-1,3,5-trien-2-yl]propanedioate?
The InChIKey is UVZBXKRRBWSGDK-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H18O4/c1-5-8-9-10(4)11(12(14)16-6-2)13(15)17-7-3/h5,8-9,11H,1,4,6-7H2,2-3H3/b9-8-.
What are the key properties of diethyl 2-[(3Z)-hexa-1,3,5-trien-2-yl]propanedioate?
diethyl 2-[(3Z)-hexa-1,3,5-trien-2-yl]propanedioate has a molecular weight of 238.28 g/mol, XLogP of 2.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3Z)-hexa-1,3,5-trien-2-yl]propanedioate is sourced from PubChem (CID 143898880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).