diethyl 2-[(2E)-octa-2,7-dienyl]propanedioate

C15H24O4 — CID 5466562

IUPACdiethyl 2-[(2E)-octa-2,7-dienyl]propanedioate
SMILESC=CCCC/C=C/CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H24O4/c1-4-7-8-9-10-11-12-13(14(16)18-5-2)15(17)19-6-3/h4,10-11,13H,1,5-9,12H2,2-3H3/b11-10+
InChIKeyUCYWJUUSNABART-ZHACJKMWSA-N
MW268.35 g/mol
LogP3.03
Rot. Bonds10

About diethyl 2-[(2E)-octa-2,7-dienyl]propanedioate

diethyl 2-[(2E)-octa-2,7-dienyl]propanedioate (PubChem CID 5466562) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is diethyl 2-[(2E)-octa-2,7-dienyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2E)-octa-2,7-dienyl]propanedioate
PubChem CID5466562
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namediethyl 2-[(2E)-octa-2,7-dienyl]propanedioate
SMILESC=CCCC/C=C/CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H24O4/c1-4-7-8-9-10-11-12-13(14(16)18-5-2)15(17)19-6-3/h4,10-11,13H,1,5-9,12H2,2-3H3/b11-10+
InChIKeyUCYWJUUSNABART-ZHACJKMWSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl allylmalonate
CID 74900
Diethyl diallylmalonate
CID 76664
Dimethyl allylmalonate
CID 574826
Diethyl 2-allyl-2-methylmalonate
CID 4383937
1,1-Diethyl cyclopent-3-ene-1,1-dicarboxylate
CID 10987569
Diethyl 2-(3-butenyl)malonate
CID 594682
(Z)-5-Decenyl 3-methylbutanoate
CID 15693827
Ethyl (e)-7-methyl-4-nonenoate
CID 164576919
Diethyl (3-methylbut-2-enyl)malonate
CID 89748
Diethyl (E)-(3,7-dimethyl-2,6-octadienyl)malonate
CID 6436518
Prop-2-enyl-propanedioic acid dibutyl ester
CID 53662645
2-Hexa-2,4-dienylmalonic acid, dimethyl ester
CID 5368787

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2E)-octa-2,7-dienyl]propanedioate?
The IUPAC name of diethyl 2-[(2E)-octa-2,7-dienyl]propanedioate (CID 5466562) is diethyl 2-[(2E)-octa-2,7-dienyl]propanedioate.
What is the SMILES notation for diethyl 2-[(2E)-octa-2,7-dienyl]propanedioate?
The canonical SMILES for diethyl 2-[(2E)-octa-2,7-dienyl]propanedioate is C=CCCC/C=C/CC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2E)-octa-2,7-dienyl]propanedioate?
The InChIKey is UCYWJUUSNABART-ZHACJKMWSA-N. The full InChI is InChI=1S/C15H24O4/c1-4-7-8-9-10-11-12-13(14(16)18-5-2)15(17)19-6-3/h4,10-11,13H,1,5-9,12H2,2-3H3/b11-10+.
What are the key properties of diethyl 2-[(2E)-octa-2,7-dienyl]propanedioate?
diethyl 2-[(2E)-octa-2,7-dienyl]propanedioate has a molecular weight of 268.35 g/mol, XLogP of 3.03, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2E)-octa-2,7-dienyl]propanedioate is sourced from PubChem (CID 5466562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).