ethyl (E)-10-bromo-9-oxodec-2-enoate

C12H19BrO3 — CID 11842771

IUPACethyl (E)-10-bromo-9-oxodec-2-enoate
SMILESCCOC(=O)/C=C/CCCCCC(=O)CBr
InChIInChI=1S/C12H19BrO3/c1-2-16-12(15)9-7-5-3-4-6-8-11(14)10-13/h7,9H,2-6,8,10H2,1H3/b9-7+
InChIKeyXFOXGEYAXZXIET-VQHVLOKHSA-N
MW291.19 g/mol
LogP3.02
Rot. Bonds9

About ethyl (E)-10-bromo-9-oxodec-2-enoate

ethyl (E)-10-bromo-9-oxodec-2-enoate (PubChem CID 11842771) has the molecular formula C12H19BrO3 and a molecular weight of 291.19 g/mol. Its IUPAC name is ethyl (E)-10-bromo-9-oxodec-2-enoate.

Molecular Properties

Compound Nameethyl (E)-10-bromo-9-oxodec-2-enoate
PubChem CID11842771
Molecular FormulaC12H19BrO3
Molecular Weight291.19 g/mol
Exact Mass290.05
IUPAC Nameethyl (E)-10-bromo-9-oxodec-2-enoate
SMILESCCOC(=O)/C=C/CCCCCC(=O)CBr
InChIInChI=1S/C12H19BrO3/c1-2-16-12(15)9-7-5-3-4-6-8-11(14)10-13/h7,9H,2-6,8,10H2,1H3/b9-7+
InChIKeyXFOXGEYAXZXIET-VQHVLOKHSA-N
XLogP3.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.19
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Decenoic acid, 5-oxo-, methyl ester
CID 6441354
ethyl (E)-4-oxodec-2-enoate
CID 14195968
methyl (E)-4-oxododec-2-enoate
CID 134986328
(E)-Ethyl 3-methyl-4-oxodec-2-enoate
CID 154709954
methyl (E)-9-oxodec-2-enoate
CID 10856447
Methyl 9-oxodec-2-enoate
CID 53884313
Methyl-5-oxo-decenoate
CID 166281
ethyl (E)-4-bromodec-2-enoate
CID 14510782
methyl (E)-6-oxoundec-2-enoate
CID 102572645
methyl (E)-6-oxopentadec-2-enoate
CID 102572646
Ethyl oxo-octadecenoate
CID 129726948
(e)-Ethyl 13-bromotridec-2-enoate
CID 129856140

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-10-bromo-9-oxodec-2-enoate?
The IUPAC name of ethyl (E)-10-bromo-9-oxodec-2-enoate (CID 11842771) is ethyl (E)-10-bromo-9-oxodec-2-enoate.
What is the SMILES notation for ethyl (E)-10-bromo-9-oxodec-2-enoate?
The canonical SMILES for ethyl (E)-10-bromo-9-oxodec-2-enoate is CCOC(=O)/C=C/CCCCCC(=O)CBr.
What is the InChIKey of ethyl (E)-10-bromo-9-oxodec-2-enoate?
The InChIKey is XFOXGEYAXZXIET-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H19BrO3/c1-2-16-12(15)9-7-5-3-4-6-8-11(14)10-13/h7,9H,2-6,8,10H2,1H3/b9-7+.
What are the key properties of ethyl (E)-10-bromo-9-oxodec-2-enoate?
ethyl (E)-10-bromo-9-oxodec-2-enoate has a molecular weight of 291.19 g/mol, XLogP of 3.02, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-10-bromo-9-oxodec-2-enoate is sourced from PubChem (CID 11842771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).