methyl 2-acetyl-4,5-dimethylhex-4-enoate

C11H18O3 — CID 14448642

IUPACmethyl 2-acetyl-4,5-dimethylhex-4-enoate
SMILESCOC(=O)C(CC(C)=C(C)C)C(C)=O
InChIInChI=1S/C11H18O3/c1-7(2)8(3)6-10(9(4)12)11(13)14-5/h10H,6H2,1-5H3
InChIKeyKXDKJWLNJJBJRT-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.11
Rot. Bonds4

About methyl 2-acetyl-4,5-dimethylhex-4-enoate

methyl 2-acetyl-4,5-dimethylhex-4-enoate (PubChem CID 14448642) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl 2-acetyl-4,5-dimethylhex-4-enoate.

Molecular Properties

Compound Namemethyl 2-acetyl-4,5-dimethylhex-4-enoate
PubChem CID14448642
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl 2-acetyl-4,5-dimethylhex-4-enoate
SMILESCOC(=O)C(CC(C)=C(C)C)C(C)=O
InChIInChI=1S/C11H18O3/c1-7(2)8(3)6-10(9(4)12)11(13)14-5/h10H,6H2,1-5H3
InChIKeyKXDKJWLNJJBJRT-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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 methyl 2-acetyl-4,5-dimethylhex-4-enoate?
The IUPAC name of methyl 2-acetyl-4,5-dimethylhex-4-enoate (CID 14448642) is methyl 2-acetyl-4,5-dimethylhex-4-enoate.
What is the SMILES notation for methyl 2-acetyl-4,5-dimethylhex-4-enoate?
The canonical SMILES for methyl 2-acetyl-4,5-dimethylhex-4-enoate is COC(=O)C(CC(C)=C(C)C)C(C)=O.
What is the InChIKey of methyl 2-acetyl-4,5-dimethylhex-4-enoate?
The InChIKey is KXDKJWLNJJBJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-7(2)8(3)6-10(9(4)12)11(13)14-5/h10H,6H2,1-5H3.
What are the key properties of methyl 2-acetyl-4,5-dimethylhex-4-enoate?
methyl 2-acetyl-4,5-dimethylhex-4-enoate has a molecular weight of 198.26 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-4,5-dimethylhex-4-enoate is sourced from PubChem (CID 14448642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).