dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-prop-2-enylpropanedioate

C14H20O4 — CID 135079967

IUPACdimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C/C=C/C=C/C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H20O4/c1-5-7-8-9-11-14(10-6-2,12(15)17-3)13(16)18-4/h5-9H,2,10-11H2,1,3-4H3/b7-5+,9-8+
InChIKeyFJJJBAJNKHXQSP-ZIRGRKGMSA-N
MW252.31 g/mol
LogP2.42
Rot. Bonds7

About dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-prop-2-enylpropanedioate

dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-prop-2-enylpropanedioate (PubChem CID 135079967) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-prop-2-enylpropanedioate
PubChem CID135079967
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namedimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C/C=C/C=C/C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H20O4/c1-5-7-8-9-11-14(10-6-2,12(15)17-3)13(16)18-4/h5-9H,2,10-11H2,1,3-4H3/b7-5+,9-8+
InChIKeyFJJJBAJNKHXQSP-ZIRGRKGMSA-N
XLogP2.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl diallylmalonate
CID 76664
1,1-Diethyl cyclopent-3-ene-1,1-dicarboxylate
CID 10987569
Dimethyl diallylmalonate
CID 3084608
Dimethyl 3-cyclopentene-1,1-dicarboxylate
CID 699253
(E)-4-Hexenoic acid, 2-acetyl-2-(2-buten-1-yl)-, ethyl ester
CID 5363816
2-Hexa-2,4-dienylmalonic acid, dimethyl ester
CID 5368787
4-Heptenoic acid, 2-acetyl-2-methyl-, ethyl ester, (E)-
CID 5363071
4-Hexenoic acid, 2-acetyl-2-methyl-, ethyl ester, (E)-
CID 5363859
Dimethyl 3-ethenyl-4-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10561083
dimethyl 2-(2-cyclohexylideneethenyl)-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate
CID 10914146
dimethyl 2-[(Z)-pent-2-enyl]propanedioate
CID 11367650
diethyl 2-[(E)-but-2-enyl]-2-but-3-enylpropanedioate
CID 11414508

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-prop-2-enylpropanedioate (CID 135079967) is dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-prop-2-enylpropanedioate is C=CCC(C/C=C/C=C/C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-prop-2-enylpropanedioate?
The InChIKey is FJJJBAJNKHXQSP-ZIRGRKGMSA-N. The full InChI is InChI=1S/C14H20O4/c1-5-7-8-9-11-14(10-6-2,12(15)17-3)13(16)18-4/h5-9H,2,10-11H2,1,3-4H3/b7-5+,9-8+.
What are the key properties of dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-prop-2-enylpropanedioate?
dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-prop-2-enylpropanedioate has a molecular weight of 252.31 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 135079967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).