methyl (E)-6-oxoundec-2-enoate

C12H20O3 — CID 102572645

IUPACmethyl (E)-6-oxoundec-2-enoate
SMILESCCCCCC(=O)CC/C=C/C(=O)OC
InChIInChI=1S/C12H20O3/c1-3-4-5-8-11(13)9-6-7-10-12(14)15-2/h7,10H,3-6,8-9H2,1-2H3/b10-7+
InChIKeySDRKJAUTVDWKHS-JXMROGBWSA-N
MW212.29 g/mol
LogP2.65
Rot. Bonds8

About methyl (E)-6-oxoundec-2-enoate

methyl (E)-6-oxoundec-2-enoate (PubChem CID 102572645) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl (E)-6-oxoundec-2-enoate.

Molecular Properties

Compound Namemethyl (E)-6-oxoundec-2-enoate
PubChem CID102572645
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namemethyl (E)-6-oxoundec-2-enoate
SMILESCCCCCC(=O)CC/C=C/C(=O)OC
InChIInChI=1S/C12H20O3/c1-3-4-5-8-11(13)9-6-7-10-12(14)15-2/h7,10H,3-6,8-9H2,1-2H3/b10-7+
InChIKeySDRKJAUTVDWKHS-JXMROGBWSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
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 (E)-6-oxoundec-2-enoate?
The IUPAC name of methyl (E)-6-oxoundec-2-enoate (CID 102572645) is methyl (E)-6-oxoundec-2-enoate.
What is the SMILES notation for methyl (E)-6-oxoundec-2-enoate?
The canonical SMILES for methyl (E)-6-oxoundec-2-enoate is CCCCCC(=O)CC/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-6-oxoundec-2-enoate?
The InChIKey is SDRKJAUTVDWKHS-JXMROGBWSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-4-5-8-11(13)9-6-7-10-12(14)15-2/h7,10H,3-6,8-9H2,1-2H3/b10-7+.
What are the key properties of methyl (E)-6-oxoundec-2-enoate?
methyl (E)-6-oxoundec-2-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.65, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-oxoundec-2-enoate is sourced from PubChem (CID 102572645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).