4-oxohex-5-enyl butanoate

C10H16O3 — CID 20675033

IUPAC4-oxohex-5-enyl butanoate
SMILESC=CC(=O)CCCOC(=O)CCC
InChIInChI=1S/C10H16O3/c1-3-6-10(12)13-8-5-7-9(11)4-2/h4H,2-3,5-8H2,1H3
InChIKeyOQBNCCHKKOMEJK-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.87
Rot. Bonds7

About 4-oxohex-5-enyl butanoate

4-oxohex-5-enyl butanoate (PubChem CID 20675033) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 4-oxohex-5-enyl butanoate.

Molecular Properties

Compound Name4-oxohex-5-enyl butanoate
PubChem CID20675033
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name4-oxohex-5-enyl butanoate
SMILESC=CC(=O)CCCOC(=O)CCC
InChIInChI=1S/C10H16O3/c1-3-6-10(12)13-8-5-7-9(11)4-2/h4H,2-3,5-8H2,1H3
InChIKeyOQBNCCHKKOMEJK-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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Related Compounds

5-Hexenyl butyrate
CID 551419
4-Oxohex-5-enyl acetate
CID 139588464
4-Oxo-hex-5-enoic acid ethyl ester
CID 3028615
Methyl 4-oxo-5-hexenoate
CID 543204
6-Ethoxyhex-1-en-3-one
CID 20675034
Pentyl pent-4-enoate
CID 19688332
4-Oxohex-5-enyl prop-2-enoate
CID 20696243
5-Oxohept-6-en-2-yl prop-2-enoate
CID 23534043
Tert-butyl 4-oxohex-5-enoate
CID 23554123
Bis(4-oxohex-5-enyl) butanedioate
CID 53971910
6-Propoxyhex-1-en-3-one
CID 57272050
6-(4-Oxohex-5-enoxy)hex-1-en-3-one
CID 57316280

Frequently Asked Questions

What is the IUPAC name of 4-oxohex-5-enyl butanoate?
The IUPAC name of 4-oxohex-5-enyl butanoate (CID 20675033) is 4-oxohex-5-enyl butanoate.
What is the SMILES notation for 4-oxohex-5-enyl butanoate?
The canonical SMILES for 4-oxohex-5-enyl butanoate is C=CC(=O)CCCOC(=O)CCC.
What is the InChIKey of 4-oxohex-5-enyl butanoate?
The InChIKey is OQBNCCHKKOMEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-3-6-10(12)13-8-5-7-9(11)4-2/h4H,2-3,5-8H2,1H3.
What are the key properties of 4-oxohex-5-enyl butanoate?
4-oxohex-5-enyl butanoate 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 4-oxohex-5-enyl butanoate is sourced from PubChem (CID 20675033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).