butyl 5,5-dimethyl-4-oxohex-2-enoate

C12H20O3 — CID 76540398

IUPACbutyl 5,5-dimethyl-4-oxohex-2-enoate
SMILESCCCCOC(=O)C=CC(=O)C(C)(C)C
InChIInChI=1S/C12H20O3/c1-5-6-9-15-11(14)8-7-10(13)12(2,3)4/h7-8H,5-6,9H2,1-4H3
InChIKeyVLSAWJCLIAHICT-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.50
Rot. Bonds5

About butyl 5,5-dimethyl-4-oxohex-2-enoate

butyl 5,5-dimethyl-4-oxohex-2-enoate (PubChem CID 76540398) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is butyl 5,5-dimethyl-4-oxohex-2-enoate.

Molecular Properties

Compound Namebutyl 5,5-dimethyl-4-oxohex-2-enoate
PubChem CID76540398
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namebutyl 5,5-dimethyl-4-oxohex-2-enoate
SMILESCCCCOC(=O)C=CC(=O)C(C)(C)C
InChIInChI=1S/C12H20O3/c1-5-6-9-15-11(14)8-7-10(13)12(2,3)4/h7-8H,5-6,9H2,1-4H3
InChIKeyVLSAWJCLIAHICT-UHFFFAOYSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.50
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

CID 57489595
CID 57489595
butane;dibutyl (Z)-but-2-enedioate;λ2-stannane
CID 173106858
butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate
CID 139958378
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
dibutyl (Z)-but-2-enedioate;ethane-1,2-diol
CID 175061979
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
4-O-[2-[2-(4-butoxy-4-oxobut-2-enoyl)oxyethoxy]ethyl] 1-O-butyl but-2-enedioate
CID 54354439
1-O-butyl 4-O-(2-methoxyethyl) (Z)-but-2-enedioate
CID 87125961
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
didodecyl (Z)-but-2-enedioate
CID 5354846

Frequently Asked Questions

What is the IUPAC name of butyl 5,5-dimethyl-4-oxohex-2-enoate?
The IUPAC name of butyl 5,5-dimethyl-4-oxohex-2-enoate (CID 76540398) is butyl 5,5-dimethyl-4-oxohex-2-enoate.
What is the SMILES notation for butyl 5,5-dimethyl-4-oxohex-2-enoate?
The canonical SMILES for butyl 5,5-dimethyl-4-oxohex-2-enoate is CCCCOC(=O)C=CC(=O)C(C)(C)C.
What is the InChIKey of butyl 5,5-dimethyl-4-oxohex-2-enoate?
The InChIKey is VLSAWJCLIAHICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-6-9-15-11(14)8-7-10(13)12(2,3)4/h7-8H,5-6,9H2,1-4H3.
What are the key properties of butyl 5,5-dimethyl-4-oxohex-2-enoate?
butyl 5,5-dimethyl-4-oxohex-2-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5,5-dimethyl-4-oxohex-2-enoate is sourced from PubChem (CID 76540398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).