(2E,5E)-4-ethyl-2,6-dimethylhepta-2,5-dienedioate

C11H14O4-2 — CID 22364042

IUPAC(2E,5E)-4-ethyl-2,6-dimethylhepta-2,5-dienedioate
SMILESCCC(/C=C(\C)C(=O)[O-])/C=C(\C)C(=O)[O-]
InChIInChI=1S/C11H16O4/c1-4-9(5-7(2)10(12)13)6-8(3)11(14)15/h5-6,9H,4H2,1-3H3,(H,12,13)(H,14,15)/p-2/b7-5+,8-6+
InChIKeyJOJJOUOSKUJABD-KQQUZDAGSA-L
MW210.23 g/mol
LogP-0.60
Rot. Bonds5

About (2E,5E)-4-ethyl-2,6-dimethylhepta-2,5-dienedioate

(2E,5E)-4-ethyl-2,6-dimethylhepta-2,5-dienedioate (PubChem CID 22364042) has the molecular formula C11H14O4-2 and a molecular weight of 210.23 g/mol. Its IUPAC name is (2E,5E)-4-ethyl-2,6-dimethylhepta-2,5-dienedioate.

Molecular Properties

Compound Name(2E,5E)-4-ethyl-2,6-dimethylhepta-2,5-dienedioate
PubChem CID22364042
Molecular FormulaC11H14O4-2
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name(2E,5E)-4-ethyl-2,6-dimethylhepta-2,5-dienedioate
SMILESCCC(/C=C(\C)C(=O)[O-])/C=C(\C)C(=O)[O-]
InChIInChI=1S/C11H16O4/c1-4-9(5-7(2)10(12)13)6-8(3)11(14)15/h5-6,9H,4H2,1-3H3,(H,12,13)(H,14,15)/p-2/b7-5+,8-6+
InChIKeyJOJJOUOSKUJABD-KQQUZDAGSA-L
XLogP-0.60
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,5E)-4-ethyl-2,6-dimethylhepta-2,5-dienedioate?
The IUPAC name of (2E,5E)-4-ethyl-2,6-dimethylhepta-2,5-dienedioate (CID 22364042) is (2E,5E)-4-ethyl-2,6-dimethylhepta-2,5-dienedioate.
What is the SMILES notation for (2E,5E)-4-ethyl-2,6-dimethylhepta-2,5-dienedioate?
The canonical SMILES for (2E,5E)-4-ethyl-2,6-dimethylhepta-2,5-dienedioate is CCC(/C=C(\C)C(=O)[O-])/C=C(\C)C(=O)[O-].
What is the InChIKey of (2E,5E)-4-ethyl-2,6-dimethylhepta-2,5-dienedioate?
The InChIKey is JOJJOUOSKUJABD-KQQUZDAGSA-L. The full InChI is InChI=1S/C11H16O4/c1-4-9(5-7(2)10(12)13)6-8(3)11(14)15/h5-6,9H,4H2,1-3H3,(H,12,13)(H,14,15)/p-2/b7-5+,8-6+.
What are the key properties of (2E,5E)-4-ethyl-2,6-dimethylhepta-2,5-dienedioate?
(2E,5E)-4-ethyl-2,6-dimethylhepta-2,5-dienedioate has a molecular weight of 210.23 g/mol, XLogP of -0.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-4-ethyl-2,6-dimethylhepta-2,5-dienedioate is sourced from PubChem (CID 22364042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).