ethyl 6-oxooct-7-enoate

C10H16O3 — CID 3264110

IUPACethyl 6-oxooct-7-enoate
SMILESC=CC(=O)CCCCC(=O)OCC
InChIInChI=1S/C10H16O3/c1-3-9(11)7-5-6-8-10(12)13-4-2/h3H,1,4-8H2,2H3
InChIKeyRALHBGNZVSDWEN-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.87
Rot. Bonds7

About ethyl 6-oxooct-7-enoate

ethyl 6-oxooct-7-enoate (PubChem CID 3264110) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is ethyl 6-oxooct-7-enoate.

Molecular Properties

Compound Nameethyl 6-oxooct-7-enoate
PubChem CID3264110
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Nameethyl 6-oxooct-7-enoate
SMILESC=CC(=O)CCCCC(=O)OCC
InChIInChI=1S/C10H16O3/c1-3-9(11)7-5-6-8-10(12)13-4-2/h3H,1,4-8H2,2H3
InChIKeyRALHBGNZVSDWEN-UHFFFAOYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.87
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 ethyl 6-oxooct-7-enoate?
The IUPAC name of ethyl 6-oxooct-7-enoate (CID 3264110) is ethyl 6-oxooct-7-enoate.
What is the SMILES notation for ethyl 6-oxooct-7-enoate?
The canonical SMILES for ethyl 6-oxooct-7-enoate is C=CC(=O)CCCCC(=O)OCC.
What is the InChIKey of ethyl 6-oxooct-7-enoate?
The InChIKey is RALHBGNZVSDWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-3-9(11)7-5-6-8-10(12)13-4-2/h3H,1,4-8H2,2H3.
What are the key properties of ethyl 6-oxooct-7-enoate?
ethyl 6-oxooct-7-enoate has a molecular weight of 184.23 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxooct-7-enoate is sourced from PubChem (CID 3264110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).