diethyl 2-[(2E,5Z)-5-ethylidene-9-methyldeca-2,8-dienyl]propanedioate

C20H32O4 — CID 102307776

IUPACdiethyl 2-[(2E,5Z)-5-ethylidene-9-methyldeca-2,8-dienyl]propanedioate
SMILESC/C=C(\C/C=C/CC(C(=O)OCC)C(=O)OCC)CCC=C(C)C
InChIInChI=1S/C20H32O4/c1-6-17(14-11-12-16(4)5)13-9-10-15-18(19(21)23-7-2)20(22)24-8-3/h6,9-10,12,18H,7-8,11,13-15H2,1-5H3/b10-9+,17-6+
InChIKeyUTRXDXRPPBXWKY-MDIFYWTPSA-N
MW336.47 g/mol
LogP4.76
Rot. Bonds11

About diethyl 2-[(2E,5Z)-5-ethylidene-9-methyldeca-2,8-dienyl]propanedioate

diethyl 2-[(2E,5Z)-5-ethylidene-9-methyldeca-2,8-dienyl]propanedioate (PubChem CID 102307776) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is diethyl 2-[(2E,5Z)-5-ethylidene-9-methyldeca-2,8-dienyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2E,5Z)-5-ethylidene-9-methyldeca-2,8-dienyl]propanedioate
PubChem CID102307776
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Namediethyl 2-[(2E,5Z)-5-ethylidene-9-methyldeca-2,8-dienyl]propanedioate
SMILESC/C=C(\C/C=C/CC(C(=O)OCC)C(=O)OCC)CCC=C(C)C
InChIInChI=1S/C20H32O4/c1-6-17(14-11-12-16(4)5)13-9-10-15-18(19(21)23-7-2)20(22)24-8-3/h6,9-10,12,18H,7-8,11,13-15H2,1-5H3/b10-9+,17-6+
InChIKeyUTRXDXRPPBXWKY-MDIFYWTPSA-N
XLogP4.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.76
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'}

Analyze diethyl 2-[(2E,5Z)-5-ethylidene-9-methyldeca-2,8-dienyl]propanedioate with MolForge

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Related Compounds

diethyl 2-[(E)-7-oxooct-2-enyl]propanedioate
CID 12835730
ethyl (E)-2-acetyl-7-oxooct-4-enoate
CID 12813372
methyl (2E,5Z)-5-ethylidene-9-methyldeca-2,8-dienoate
CID 13227149
ethyl (4Z)-4-ethylidene-8-methyl-2-methylidenenon-7-enoate
CID 134858518
diethyl 2-(5-methylhex-4-enyl)propanedioate
CID 10999682
ethyl 2-(cyclopropanecarbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate
CID 123932322
diethyl 2-[(E)-3-ethoxyprop-2-enyl]propanedioate
CID 13218045
ethyl (2Z)-3-(1-ethoxyethoxymethyl)-7-methylocta-2,6-dienoate
CID 163407308
diethyl 2-[(E)-4-nitrobut-2-enyl]propanedioate
CID 121222735
ethyl (4Z,8Z,12Z,16Z,20Z,24Z,28Z,32Z,36Z,40Z,44Z,48E,52E)-5,9,13,17,21,25,29,33,37,41,45,49,53,57-tetradecamethyloctapentaconta-4,8,12,16,20,24,28,32,36,40,44,48,52,56-tetradecaenoate
CID 11491628
dimethyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]propanedioate
CID 10597387
diethyl 2-[(E)-7-oxooct-4-enyl]propanedioate
CID 11108854

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2E,5Z)-5-ethylidene-9-methyldeca-2,8-dienyl]propanedioate?
The IUPAC name of diethyl 2-[(2E,5Z)-5-ethylidene-9-methyldeca-2,8-dienyl]propanedioate (CID 102307776) is diethyl 2-[(2E,5Z)-5-ethylidene-9-methyldeca-2,8-dienyl]propanedioate.
What is the SMILES notation for diethyl 2-[(2E,5Z)-5-ethylidene-9-methyldeca-2,8-dienyl]propanedioate?
The canonical SMILES for diethyl 2-[(2E,5Z)-5-ethylidene-9-methyldeca-2,8-dienyl]propanedioate is C/C=C(\C/C=C/CC(C(=O)OCC)C(=O)OCC)CCC=C(C)C.
What is the InChIKey of diethyl 2-[(2E,5Z)-5-ethylidene-9-methyldeca-2,8-dienyl]propanedioate?
The InChIKey is UTRXDXRPPBXWKY-MDIFYWTPSA-N. The full InChI is InChI=1S/C20H32O4/c1-6-17(14-11-12-16(4)5)13-9-10-15-18(19(21)23-7-2)20(22)24-8-3/h6,9-10,12,18H,7-8,11,13-15H2,1-5H3/b10-9+,17-6+.
What are the key properties of diethyl 2-[(2E,5Z)-5-ethylidene-9-methyldeca-2,8-dienyl]propanedioate?
diethyl 2-[(2E,5Z)-5-ethylidene-9-methyldeca-2,8-dienyl]propanedioate has a molecular weight of 336.47 g/mol, XLogP of 4.76, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2E,5Z)-5-ethylidene-9-methyldeca-2,8-dienyl]propanedioate is sourced from PubChem (CID 102307776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).