ethyl (E)-2-acetyl-2-methylhex-4-enoate

C11H18O3 — CID 5363859

IUPACethyl (E)-2-acetyl-2-methylhex-4-enoate
SMILESC/C=C/CC(C)(C(C)=O)C(=O)OCC
InChIInChI=1S/C11H18O3/c1-5-7-8-11(4,9(3)12)10(13)14-6-2/h5,7H,6,8H2,1-4H3/b7-5+
InChIKeyLQRBFMNUFOTEEW-FNORWQNLSA-N
MW198.26 g/mol
LogP2.11
Rot. Bonds5

About ethyl (E)-2-acetyl-2-methylhex-4-enoate

ethyl (E)-2-acetyl-2-methylhex-4-enoate (PubChem CID 5363859) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl (E)-2-acetyl-2-methylhex-4-enoate.

Molecular Properties

Compound Nameethyl (E)-2-acetyl-2-methylhex-4-enoate
PubChem CID5363859
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl (E)-2-acetyl-2-methylhex-4-enoate
SMILESC/C=C/CC(C)(C(C)=O)C(=O)OCC
InChIInChI=1S/C11H18O3/c1-5-7-8-11(4,9(3)12)10(13)14-6-2/h5,7H,6,8H2,1-4H3/b7-5+
InChIKeyLQRBFMNUFOTEEW-FNORWQNLSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-acetyl-2-methylhex-4-enoate?
The IUPAC name of ethyl (E)-2-acetyl-2-methylhex-4-enoate (CID 5363859) is ethyl (E)-2-acetyl-2-methylhex-4-enoate.
What is the SMILES notation for ethyl (E)-2-acetyl-2-methylhex-4-enoate?
The canonical SMILES for ethyl (E)-2-acetyl-2-methylhex-4-enoate is C/C=C/CC(C)(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-acetyl-2-methylhex-4-enoate?
The InChIKey is LQRBFMNUFOTEEW-FNORWQNLSA-N. The full InChI is InChI=1S/C11H18O3/c1-5-7-8-11(4,9(3)12)10(13)14-6-2/h5,7H,6,8H2,1-4H3/b7-5+.
What are the key properties of ethyl (E)-2-acetyl-2-methylhex-4-enoate?
ethyl (E)-2-acetyl-2-methylhex-4-enoate has a molecular weight of 198.26 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-acetyl-2-methylhex-4-enoate is sourced from PubChem (CID 5363859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).