diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(3E)-hexa-3,5-dienyl]propanedioate

C19H28O4 — CID 15655710

IUPACdiethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(3E)-hexa-3,5-dienyl]propanedioate
SMILESC=C/C=C/CCC(C/C=C/C=C/C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H28O4/c1-5-9-11-13-15-19(17(20)22-7-3,18(21)23-8-4)16-14-12-10-6-2/h5-6,9-12,14H,1,7-8,13,15-16H2,2-4H3/b10-6+,11-9+,14-12+
InChIKeyNSVLWYCDUAFHQR-YGRLAQRKSA-N
MW320.43 g/mol
LogP4.14
Rot. Bonds11

About diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(3E)-hexa-3,5-dienyl]propanedioate

diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(3E)-hexa-3,5-dienyl]propanedioate (PubChem CID 15655710) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(3E)-hexa-3,5-dienyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(3E)-hexa-3,5-dienyl]propanedioate
PubChem CID15655710
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Namediethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(3E)-hexa-3,5-dienyl]propanedioate
SMILESC=C/C=C/CCC(C/C=C/C=C/C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H28O4/c1-5-9-11-13-15-19(17(20)22-7-3,18(21)23-8-4)16-14-12-10-6-2/h5-6,9-12,14H,1,7-8,13,15-16H2,2-4H3/b10-6+,11-9+,14-12+
InChIKeyNSVLWYCDUAFHQR-YGRLAQRKSA-N
XLogP4.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.14
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

1,1-Diethyl cyclopent-3-ene-1,1-dicarboxylate
CID 10987569
Diethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10977178
Diethyl 3-prop-1-en-2-ylcyclopent-3-ene-1,1-dicarboxylate
CID 11184313
Diethyl cyclohept-3-ene-1,1-dicarboxylate
CID 86183831
Diethyl but-3-en-1-yl(methyl)propanedioate
CID 220070
Diethyl allyl-2-cyclopenten-1-ylmalonate
CID 15162980
bis(2,2,2-trifluoroethyl) 2,2-bis[(Z)-5-methylhex-3-enyl]propanedioate
CID 139248231
Dimethyl 3-ethenyl-4-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10561083
diethyl (3E)-3-ethylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 10890391
diethyl 2-[(E)-hex-4-enyl]propanedioate
CID 10933666
dimethyl 2-[(E)-3-cyclopropylprop-2-enyl]-2-(2-methylprop-2-enyl)propanedioate
CID 10978399
diethyl (3E)-3-hexylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11023252

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(3E)-hexa-3,5-dienyl]propanedioate?
The IUPAC name of diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(3E)-hexa-3,5-dienyl]propanedioate (CID 15655710) is diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(3E)-hexa-3,5-dienyl]propanedioate.
What is the SMILES notation for diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(3E)-hexa-3,5-dienyl]propanedioate?
The canonical SMILES for diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(3E)-hexa-3,5-dienyl]propanedioate is C=C/C=C/CCC(C/C=C/C=C/C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(3E)-hexa-3,5-dienyl]propanedioate?
The InChIKey is NSVLWYCDUAFHQR-YGRLAQRKSA-N. The full InChI is InChI=1S/C19H28O4/c1-5-9-11-13-15-19(17(20)22-7-3,18(21)23-8-4)16-14-12-10-6-2/h5-6,9-12,14H,1,7-8,13,15-16H2,2-4H3/b10-6+,11-9+,14-12+.
What are the key properties of diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(3E)-hexa-3,5-dienyl]propanedioate?
diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(3E)-hexa-3,5-dienyl]propanedioate has a molecular weight of 320.43 g/mol, XLogP of 4.14, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(3E)-hexa-3,5-dienyl]propanedioate is sourced from PubChem (CID 15655710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).