diethyl 2-[(2E)-3-methylpenta-2,4-dienyl]-2-[(E)-pent-3-enyl]propanedioate

C18H28O4 — CID 134872881

IUPACdiethyl 2-[(2E)-3-methylpenta-2,4-dienyl]-2-[(E)-pent-3-enyl]propanedioate
SMILESC=C/C(C)=C/CC(CC/C=C/C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H28O4/c1-6-10-11-13-18(16(19)21-8-3,17(20)22-9-4)14-12-15(5)7-2/h6-7,10,12H,2,8-9,11,13-14H2,1,3-5H3/b10-6+,15-12+
InChIKeyQYYDWBBGUCFVLX-KZZCYKBHSA-N
MW308.42 g/mol
LogP3.98
Rot. Bonds10

About diethyl 2-[(2E)-3-methylpenta-2,4-dienyl]-2-[(E)-pent-3-enyl]propanedioate

diethyl 2-[(2E)-3-methylpenta-2,4-dienyl]-2-[(E)-pent-3-enyl]propanedioate (PubChem CID 134872881) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is diethyl 2-[(2E)-3-methylpenta-2,4-dienyl]-2-[(E)-pent-3-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2E)-3-methylpenta-2,4-dienyl]-2-[(E)-pent-3-enyl]propanedioate
PubChem CID134872881
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Namediethyl 2-[(2E)-3-methylpenta-2,4-dienyl]-2-[(E)-pent-3-enyl]propanedioate
SMILESC=C/C(C)=C/CC(CC/C=C/C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H28O4/c1-6-10-11-13-18(16(19)21-8-3,17(20)22-9-4)14-12-15(5)7-2/h6-7,10,12H,2,8-9,11,13-14H2,1,3-5H3/b10-6+,15-12+
InChIKeyQYYDWBBGUCFVLX-KZZCYKBHSA-N
XLogP3.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.98
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2E)-3-methylpenta-2,4-dienyl]-2-[(E)-pent-3-enyl]propanedioate?
The IUPAC name of diethyl 2-[(2E)-3-methylpenta-2,4-dienyl]-2-[(E)-pent-3-enyl]propanedioate (CID 134872881) is diethyl 2-[(2E)-3-methylpenta-2,4-dienyl]-2-[(E)-pent-3-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(2E)-3-methylpenta-2,4-dienyl]-2-[(E)-pent-3-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(2E)-3-methylpenta-2,4-dienyl]-2-[(E)-pent-3-enyl]propanedioate is C=C/C(C)=C/CC(CC/C=C/C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2E)-3-methylpenta-2,4-dienyl]-2-[(E)-pent-3-enyl]propanedioate?
The InChIKey is QYYDWBBGUCFVLX-KZZCYKBHSA-N. The full InChI is InChI=1S/C18H28O4/c1-6-10-11-13-18(16(19)21-8-3,17(20)22-9-4)14-12-15(5)7-2/h6-7,10,12H,2,8-9,11,13-14H2,1,3-5H3/b10-6+,15-12+.
What are the key properties of diethyl 2-[(2E)-3-methylpenta-2,4-dienyl]-2-[(E)-pent-3-enyl]propanedioate?
diethyl 2-[(2E)-3-methylpenta-2,4-dienyl]-2-[(E)-pent-3-enyl]propanedioate has a molecular weight of 308.42 g/mol, XLogP of 3.98, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2E)-3-methylpenta-2,4-dienyl]-2-[(E)-pent-3-enyl]propanedioate is sourced from PubChem (CID 134872881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).