methyl 4,8-dimethyl-2-oxononanoate

C12H22O3 — CID 101220973

IUPACmethyl 4,8-dimethyl-2-oxononanoate
SMILESCOC(=O)C(=O)CC(C)CCCC(C)C
InChIInChI=1S/C12H22O3/c1-9(2)6-5-7-10(3)8-11(13)12(14)15-4/h9-10H,5-8H2,1-4H3
InChIKeyCZMDDKUZTXZELQ-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.58
Rot. Bonds7

About methyl 4,8-dimethyl-2-oxononanoate

methyl 4,8-dimethyl-2-oxononanoate (PubChem CID 101220973) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is methyl 4,8-dimethyl-2-oxononanoate.

Molecular Properties

Compound Namemethyl 4,8-dimethyl-2-oxononanoate
PubChem CID101220973
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Namemethyl 4,8-dimethyl-2-oxononanoate
SMILESCOC(=O)C(=O)CC(C)CCCC(C)C
InChIInChI=1S/C12H22O3/c1-9(2)6-5-7-10(3)8-11(13)12(14)15-4/h9-10H,5-8H2,1-4H3
InChIKeyCZMDDKUZTXZELQ-UHFFFAOYSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4,8-dimethyl-2-oxononanoate?
The IUPAC name of methyl 4,8-dimethyl-2-oxononanoate (CID 101220973) is methyl 4,8-dimethyl-2-oxononanoate.
What is the SMILES notation for methyl 4,8-dimethyl-2-oxononanoate?
The canonical SMILES for methyl 4,8-dimethyl-2-oxononanoate is COC(=O)C(=O)CC(C)CCCC(C)C.
What is the InChIKey of methyl 4,8-dimethyl-2-oxononanoate?
The InChIKey is CZMDDKUZTXZELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-9(2)6-5-7-10(3)8-11(13)12(14)15-4/h9-10H,5-8H2,1-4H3.
What are the key properties of methyl 4,8-dimethyl-2-oxononanoate?
methyl 4,8-dimethyl-2-oxononanoate has a molecular weight of 214.30 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,8-dimethyl-2-oxononanoate is sourced from PubChem (CID 101220973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).