methyl 9-oxoundec-10-enoate

C12H20O3 — CID 11127586

IUPACmethyl 9-oxoundec-10-enoate
SMILESC=CC(=O)CCCCCCCC(=O)OC
InChIInChI=1S/C12H20O3/c1-3-11(13)9-7-5-4-6-8-10-12(14)15-2/h3H,1,4-10H2,2H3
InChIKeySGCXQAQKKBWWHX-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.65
Rot. Bonds9

About methyl 9-oxoundec-10-enoate

methyl 9-oxoundec-10-enoate (PubChem CID 11127586) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl 9-oxoundec-10-enoate.

Molecular Properties

Compound Namemethyl 9-oxoundec-10-enoate
PubChem CID11127586
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namemethyl 9-oxoundec-10-enoate
SMILESC=CC(=O)CCCCCCCC(=O)OC
InChIInChI=1S/C12H20O3/c1-3-11(13)9-7-5-4-6-8-10-12(14)15-2/h3H,1,4-10H2,2H3
InChIKeySGCXQAQKKBWWHX-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 9-oxoundec-10-enoate?
The IUPAC name of methyl 9-oxoundec-10-enoate (CID 11127586) is methyl 9-oxoundec-10-enoate.
What is the SMILES notation for methyl 9-oxoundec-10-enoate?
The canonical SMILES for methyl 9-oxoundec-10-enoate is C=CC(=O)CCCCCCCC(=O)OC.
What is the InChIKey of methyl 9-oxoundec-10-enoate?
The InChIKey is SGCXQAQKKBWWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-11(13)9-7-5-4-6-8-10-12(14)15-2/h3H,1,4-10H2,2H3.
What are the key properties of methyl 9-oxoundec-10-enoate?
methyl 9-oxoundec-10-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.65, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-oxoundec-10-enoate is sourced from PubChem (CID 11127586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).