methyl 2-acetyl-5,5-dimethylhexanoate

C11H20O3 — CID 18370318

IUPACmethyl 2-acetyl-5,5-dimethylhexanoate
SMILESCOC(=O)C(CCC(C)(C)C)C(C)=O
InChIInChI=1S/C11H20O3/c1-8(12)9(10(13)14-5)6-7-11(2,3)4/h9H,6-7H2,1-5H3
InChIKeyXMKLDRBSQAGZMM-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.19
Rot. Bonds4

About methyl 2-acetyl-5,5-dimethylhexanoate

methyl 2-acetyl-5,5-dimethylhexanoate (PubChem CID 18370318) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is methyl 2-acetyl-5,5-dimethylhexanoate.

Molecular Properties

Compound Namemethyl 2-acetyl-5,5-dimethylhexanoate
PubChem CID18370318
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Namemethyl 2-acetyl-5,5-dimethylhexanoate
SMILESCOC(=O)C(CCC(C)(C)C)C(C)=O
InChIInChI=1S/C11H20O3/c1-8(12)9(10(13)14-5)6-7-11(2,3)4/h9H,6-7H2,1-5H3
InChIKeyXMKLDRBSQAGZMM-UHFFFAOYSA-N
XLogP2.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-5,5-dimethylhexanoate?
The IUPAC name of methyl 2-acetyl-5,5-dimethylhexanoate (CID 18370318) is methyl 2-acetyl-5,5-dimethylhexanoate.
What is the SMILES notation for methyl 2-acetyl-5,5-dimethylhexanoate?
The canonical SMILES for methyl 2-acetyl-5,5-dimethylhexanoate is COC(=O)C(CCC(C)(C)C)C(C)=O.
What is the InChIKey of methyl 2-acetyl-5,5-dimethylhexanoate?
The InChIKey is XMKLDRBSQAGZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-8(12)9(10(13)14-5)6-7-11(2,3)4/h9H,6-7H2,1-5H3.
What are the key properties of methyl 2-acetyl-5,5-dimethylhexanoate?
methyl 2-acetyl-5,5-dimethylhexanoate has a molecular weight of 200.28 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-5,5-dimethylhexanoate is sourced from PubChem (CID 18370318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).