butyl 4-oxohex-5-enoate

C10H16O3 — CID 87865945

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

About butyl 4-oxohex-5-enoate

butyl 4-oxohex-5-enoate (PubChem CID 87865945) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is butyl 4-oxohex-5-enoate.

Molecular Properties

Compound Namebutyl 4-oxohex-5-enoate
PubChem CID87865945
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namebutyl 4-oxohex-5-enoate
SMILESC=CC(=O)CCC(=O)OCCCC
InChIInChI=1S/C10H16O3/c1-3-5-8-13-10(12)7-6-9(11)4-2/h4H,2-3,5-8H2,1H3
InChIKeyUZTKCQQWRCYAOO-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 butyl 4-oxohex-5-enoate?
The IUPAC name of butyl 4-oxohex-5-enoate (CID 87865945) is butyl 4-oxohex-5-enoate.
What is the SMILES notation for butyl 4-oxohex-5-enoate?
The canonical SMILES for butyl 4-oxohex-5-enoate is C=CC(=O)CCC(=O)OCCCC.
What is the InChIKey of butyl 4-oxohex-5-enoate?
The InChIKey is UZTKCQQWRCYAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-3-5-8-13-10(12)7-6-9(11)4-2/h4H,2-3,5-8H2,1H3.
What are the key properties of butyl 4-oxohex-5-enoate?
butyl 4-oxohex-5-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 butyl 4-oxohex-5-enoate is sourced from PubChem (CID 87865945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).