methyl (E)-4-oxododec-2-enoate

C13H22O3 — CID 134986328

IUPACmethyl (E)-4-oxododec-2-enoate
SMILESCCCCCCCCC(=O)/C=C/C(=O)OC
InChIInChI=1S/C13H22O3/c1-3-4-5-6-7-8-9-12(14)10-11-13(15)16-2/h10-11H,3-9H2,1-2H3/b11-10+
InChIKeyFLZHZJCPLMXNKA-ZHACJKMWSA-N
MW226.32 g/mol
LogP3.04
Rot. Bonds9

About methyl (E)-4-oxododec-2-enoate

methyl (E)-4-oxododec-2-enoate (PubChem CID 134986328) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl (E)-4-oxododec-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-oxododec-2-enoate
PubChem CID134986328
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl (E)-4-oxododec-2-enoate
SMILESCCCCCCCCC(=O)/C=C/C(=O)OC
InChIInChI=1S/C13H22O3/c1-3-4-5-6-7-8-9-12(14)10-11-13(15)16-2/h10-11H,3-9H2,1-2H3/b11-10+
InChIKeyFLZHZJCPLMXNKA-ZHACJKMWSA-N
XLogP3.04
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 ≤ 53.04
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)-4-oxododec-2-enoate?
The IUPAC name of methyl (E)-4-oxododec-2-enoate (CID 134986328) is methyl (E)-4-oxododec-2-enoate.
What is the SMILES notation for methyl (E)-4-oxododec-2-enoate?
The canonical SMILES for methyl (E)-4-oxododec-2-enoate is CCCCCCCCC(=O)/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-4-oxododec-2-enoate?
The InChIKey is FLZHZJCPLMXNKA-ZHACJKMWSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-4-5-6-7-8-9-12(14)10-11-13(15)16-2/h10-11H,3-9H2,1-2H3/b11-10+.
What are the key properties of methyl (E)-4-oxododec-2-enoate?
methyl (E)-4-oxododec-2-enoate has a molecular weight of 226.32 g/mol, XLogP of 3.04, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-oxododec-2-enoate is sourced from PubChem (CID 134986328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).