methyl (2E)-2-acetyl-5-methylhexa-2,4-dienoate

C10H14O3 — CID 12500702

IUPACmethyl (2E)-2-acetyl-5-methylhexa-2,4-dienoate
SMILESCOC(=O)/C(=C/C=C(C)C)C(C)=O
InChIInChI=1S/C10H14O3/c1-7(2)5-6-9(8(3)11)10(12)13-4/h5-6H,1-4H3/b9-6+
InChIKeyGUYSDWHQTBEHGX-RMKNXTFCSA-N
MW182.22 g/mol
LogP1.64
Rot. Bonds3

About methyl (2E)-2-acetyl-5-methylhexa-2,4-dienoate

methyl (2E)-2-acetyl-5-methylhexa-2,4-dienoate (PubChem CID 12500702) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl (2E)-2-acetyl-5-methylhexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E)-2-acetyl-5-methylhexa-2,4-dienoate
PubChem CID12500702
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Namemethyl (2E)-2-acetyl-5-methylhexa-2,4-dienoate
SMILESCOC(=O)/C(=C/C=C(C)C)C(C)=O
InChIInChI=1S/C10H14O3/c1-7(2)5-6-9(8(3)11)10(12)13-4/h5-6H,1-4H3/b9-6+
InChIKeyGUYSDWHQTBEHGX-RMKNXTFCSA-N
XLogP1.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-acetyl-5-methylhexa-2,4-dienoate?
The IUPAC name of methyl (2E)-2-acetyl-5-methylhexa-2,4-dienoate (CID 12500702) is methyl (2E)-2-acetyl-5-methylhexa-2,4-dienoate.
What is the SMILES notation for methyl (2E)-2-acetyl-5-methylhexa-2,4-dienoate?
The canonical SMILES for methyl (2E)-2-acetyl-5-methylhexa-2,4-dienoate is COC(=O)/C(=C/C=C(C)C)C(C)=O.
What is the InChIKey of methyl (2E)-2-acetyl-5-methylhexa-2,4-dienoate?
The InChIKey is GUYSDWHQTBEHGX-RMKNXTFCSA-N. The full InChI is InChI=1S/C10H14O3/c1-7(2)5-6-9(8(3)11)10(12)13-4/h5-6H,1-4H3/b9-6+.
What are the key properties of methyl (2E)-2-acetyl-5-methylhexa-2,4-dienoate?
methyl (2E)-2-acetyl-5-methylhexa-2,4-dienoate has a molecular weight of 182.22 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-acetyl-5-methylhexa-2,4-dienoate is sourced from PubChem (CID 12500702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).