4-oxohex-5-enyl 2-tert-butyl-2,4,4-trimethylpentanoate

C18H32O3 — CID 130461863

IUPAC4-oxohex-5-enyl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESC=CC(=O)CCCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H32O3/c1-9-14(19)11-10-12-21-15(20)18(8,17(5,6)7)13-16(2,3)4/h9H,1,10-13H2,2-8H3
InChIKeyJZXGOUGBBJXMQB-UHFFFAOYSA-N
MW296.45 g/mol
LogP4.55
Rot. Bonds7

About 4-oxohex-5-enyl 2-tert-butyl-2,4,4-trimethylpentanoate

4-oxohex-5-enyl 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 130461863) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is 4-oxohex-5-enyl 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name4-oxohex-5-enyl 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID130461863
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name4-oxohex-5-enyl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESC=CC(=O)CCCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H32O3/c1-9-14(19)11-10-12-21-15(20)18(8,17(5,6)7)13-16(2,3)4/h9H,1,10-13H2,2-8H3
InChIKeyJZXGOUGBBJXMQB-UHFFFAOYSA-N
XLogP4.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.55
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 4-oxohex-5-enyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of 4-oxohex-5-enyl 2-tert-butyl-2,4,4-trimethylpentanoate (CID 130461863) is 4-oxohex-5-enyl 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for 4-oxohex-5-enyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for 4-oxohex-5-enyl 2-tert-butyl-2,4,4-trimethylpentanoate is C=CC(=O)CCCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of 4-oxohex-5-enyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is JZXGOUGBBJXMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O3/c1-9-14(19)11-10-12-21-15(20)18(8,17(5,6)7)13-16(2,3)4/h9H,1,10-13H2,2-8H3.
What are the key properties of 4-oxohex-5-enyl 2-tert-butyl-2,4,4-trimethylpentanoate?
4-oxohex-5-enyl 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 296.45 g/mol, XLogP of 4.55, 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 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 130461863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).