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

C12H20O3 — CID 171736316

IUPACbutyl 2,2-dimethyl-4-oxohex-5-enoate
SMILESC=CC(=O)CC(C)(C)C(=O)OCCCC
InChIInChI=1S/C12H20O3/c1-5-7-8-15-11(14)12(3,4)9-10(13)6-2/h6H,2,5,7-9H2,1,3-4H3
InChIKeyCMLLJJNORRIKBN-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.50
Rot. Bonds7

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

butyl 2,2-dimethyl-4-oxohex-5-enoate (PubChem CID 171736316) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is butyl 2,2-dimethyl-4-oxohex-5-enoate.

Molecular Properties

Compound Namebutyl 2,2-dimethyl-4-oxohex-5-enoate
PubChem CID171736316
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namebutyl 2,2-dimethyl-4-oxohex-5-enoate
SMILESC=CC(=O)CC(C)(C)C(=O)OCCCC
InChIInChI=1S/C12H20O3/c1-5-7-8-15-11(14)12(3,4)9-10(13)6-2/h6H,2,5,7-9H2,1,3-4H3
InChIKeyCMLLJJNORRIKBN-UHFFFAOYSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
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'}

Analyze butyl 2,2-dimethyl-4-oxohex-5-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Oxo-hex-5-enoic acid ethyl ester
CID 3028615
Ethyl 2,2-dimethylhex-5-enoate
CID 14906730
Ethyl 4-oxo-2-(trifluoromethyl)hex-5-enoate
CID 91926112
2,2-Bis(4,6-dioxohex-5-enoyloxymethyl)butyl 4,6-dioxohex-5-enoate
CID 134921771
Ethyl 4,4-dimethyl-3-oxohex-5-enoate
CID 10702632
Ethyl 4,4-dimethylhex-5-enoate
CID 15535282
4-Oxohex-5-enyl butanoate
CID 20675033
Tert-butyl 4-oxohex-5-enoate
CID 23554123
(2-Ethyl-2-methyl-4-oxohex-5-enyl) formate
CID 58206446
(2,2-Dimethyl-4-oxohex-5-enyl) formate
CID 58206523
4-Oxohex-5-enyl 2-methylpropanoate
CID 58298943
4-Prop-2-enoyloxybutyl 2,2-dimethyl-4-oxohex-5-enoate
CID 58319692

Frequently Asked Questions

What is the IUPAC name of butyl 2,2-dimethyl-4-oxohex-5-enoate?
The IUPAC name of butyl 2,2-dimethyl-4-oxohex-5-enoate (CID 171736316) is butyl 2,2-dimethyl-4-oxohex-5-enoate.
What is the SMILES notation for butyl 2,2-dimethyl-4-oxohex-5-enoate?
The canonical SMILES for butyl 2,2-dimethyl-4-oxohex-5-enoate is C=CC(=O)CC(C)(C)C(=O)OCCCC.
What is the InChIKey of butyl 2,2-dimethyl-4-oxohex-5-enoate?
The InChIKey is CMLLJJNORRIKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-7-8-15-11(14)12(3,4)9-10(13)6-2/h6H,2,5,7-9H2,1,3-4H3.
What are the key properties of butyl 2,2-dimethyl-4-oxohex-5-enoate?
butyl 2,2-dimethyl-4-oxohex-5-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,2-dimethyl-4-oxohex-5-enoate is sourced from PubChem (CID 171736316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).