(5-methyl-4-oxohex-5-enyl) 2,2-dimethylbutanoate

C13H22O3 — CID 58175807

IUPAC(5-methyl-4-oxohex-5-enyl) 2,2-dimethylbutanoate
SMILESC=C(C)C(=O)CCCOC(=O)C(C)(C)CC
InChIInChI=1S/C13H22O3/c1-6-13(4,5)12(15)16-9-7-8-11(14)10(2)3/h2,6-9H2,1,3-5H3
InChIKeyBJLGQYHROCNARD-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.89
Rot. Bonds7

About (5-methyl-4-oxohex-5-enyl) 2,2-dimethylbutanoate

(5-methyl-4-oxohex-5-enyl) 2,2-dimethylbutanoate (PubChem CID 58175807) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (5-methyl-4-oxohex-5-enyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(5-methyl-4-oxohex-5-enyl) 2,2-dimethylbutanoate
PubChem CID58175807
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(5-methyl-4-oxohex-5-enyl) 2,2-dimethylbutanoate
SMILESC=C(C)C(=O)CCCOC(=O)C(C)(C)CC
InChIInChI=1S/C13H22O3/c1-6-13(4,5)12(15)16-9-7-8-11(14)10(2)3/h2,6-9H2,1,3-5H3
InChIKeyBJLGQYHROCNARD-UHFFFAOYSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.89
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

Ethyl 5-methyl-4-oxo-5-hexenoate
CID 13495322
2-Isopropenyl-5-methyl-4-oxo-hex-5-enyl acetate
CID 6429154
(5-Methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate
CID 23390665
(3,3,6-Trimethyl-5-oxohept-6-en-2-yl) 2-methylprop-2-enoate
CID 53846117
(7-Methyl-6-oxooct-7-enyl) 2,2-dimethylbutanoate
CID 58175800
4-Oxooct-7-enyl 2,2-dimethylbutanoate
CID 58175801
2-Methyl-6-propan-2-yloxyhex-1-en-3-one
CID 58298905
(5-Methyl-4-oxohex-5-enyl) 2-methylpropanoate
CID 58298921
(4-Methyl-3-oxopent-4-enyl) 2,2-dimethylbutanoate
CID 58607688
(2,2,5-Trimethyl-4-oxohex-5-enyl) 2-methylprop-2-enoate
CID 58769630
(2,2,5-Trimethyl-4-oxohex-5-enoyl) 2,2,5-trimethyl-4-oxohex-5-enoate
CID 88154959
2-Methyl-6-(5-methyl-4-oxohex-5-enoxy)hex-1-en-3-one
CID 88591198

Frequently Asked Questions

What is the IUPAC name of (5-methyl-4-oxohex-5-enyl) 2,2-dimethylbutanoate?
The IUPAC name of (5-methyl-4-oxohex-5-enyl) 2,2-dimethylbutanoate (CID 58175807) is (5-methyl-4-oxohex-5-enyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (5-methyl-4-oxohex-5-enyl) 2,2-dimethylbutanoate?
The canonical SMILES for (5-methyl-4-oxohex-5-enyl) 2,2-dimethylbutanoate is C=C(C)C(=O)CCCOC(=O)C(C)(C)CC.
What is the InChIKey of (5-methyl-4-oxohex-5-enyl) 2,2-dimethylbutanoate?
The InChIKey is BJLGQYHROCNARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-6-13(4,5)12(15)16-9-7-8-11(14)10(2)3/h2,6-9H2,1,3-5H3.
What are the key properties of (5-methyl-4-oxohex-5-enyl) 2,2-dimethylbutanoate?
(5-methyl-4-oxohex-5-enyl) 2,2-dimethylbutanoate has a molecular weight of 226.32 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-4-oxohex-5-enyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 58175807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).