ethyl 2-methyl-3-oxodec-9-enoate

C13H22O3 — CID 135085963

IUPACethyl 2-methyl-3-oxodec-9-enoate
SMILESC=CCCCCCC(=O)C(C)C(=O)OCC
InChIInChI=1S/C13H22O3/c1-4-6-7-8-9-10-12(14)11(3)13(15)16-5-2/h4,11H,1,5-10H2,2-3H3
InChIKeyIBIJTSLBTZPIGS-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.89
Rot. Bonds9

About ethyl 2-methyl-3-oxodec-9-enoate

ethyl 2-methyl-3-oxodec-9-enoate (PubChem CID 135085963) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethyl 2-methyl-3-oxodec-9-enoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-oxodec-9-enoate
PubChem CID135085963
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nameethyl 2-methyl-3-oxodec-9-enoate
SMILESC=CCCCCCC(=O)C(C)C(=O)OCC
InChIInChI=1S/C13H22O3/c1-4-6-7-8-9-10-12(14)11(3)13(15)16-5-2/h4,11H,1,5-10H2,2-3H3
InChIKeyIBIJTSLBTZPIGS-UHFFFAOYSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-methyl-3-oxodec-9-enoate?
The IUPAC name of ethyl 2-methyl-3-oxodec-9-enoate (CID 135085963) is ethyl 2-methyl-3-oxodec-9-enoate.
What is the SMILES notation for ethyl 2-methyl-3-oxodec-9-enoate?
The canonical SMILES for ethyl 2-methyl-3-oxodec-9-enoate is C=CCCCCCC(=O)C(C)C(=O)OCC.
What is the InChIKey of ethyl 2-methyl-3-oxodec-9-enoate?
The InChIKey is IBIJTSLBTZPIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-6-7-8-9-10-12(14)11(3)13(15)16-5-2/h4,11H,1,5-10H2,2-3H3.
What are the key properties of ethyl 2-methyl-3-oxodec-9-enoate?
ethyl 2-methyl-3-oxodec-9-enoate has a molecular weight of 226.32 g/mol, XLogP of 2.89, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-oxodec-9-enoate is sourced from PubChem (CID 135085963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).