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

C12H20O3 — CID 171736292

IUPAC2-methylpropyl 2,2-dimethyl-4-oxohex-5-enoate
SMILESC=CC(=O)CC(C)(C)C(=O)OCC(C)C
InChIInChI=1S/C12H20O3/c1-6-10(13)7-12(4,5)11(14)15-8-9(2)3/h6,9H,1,7-8H2,2-5H3
InChIKeyUMUDDVLOJCHQOH-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.36
Rot. Bonds6

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

2-methylpropyl 2,2-dimethyl-4-oxohex-5-enoate (PubChem CID 171736292) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-methylpropyl 2,2-dimethyl-4-oxohex-5-enoate.

Molecular Properties

Compound Name2-methylpropyl 2,2-dimethyl-4-oxohex-5-enoate
PubChem CID171736292
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name2-methylpropyl 2,2-dimethyl-4-oxohex-5-enoate
SMILESC=CC(=O)CC(C)(C)C(=O)OCC(C)C
InChIInChI=1S/C12H20O3/c1-6-10(13)7-12(4,5)11(14)15-8-9(2)3/h6,9H,1,7-8H2,2-5H3
InChIKeyUMUDDVLOJCHQOH-UHFFFAOYSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-Oxo-hex-5-enoic acid ethyl ester
CID 3028615
Ethyl 4-oxo-2-(trifluoromethyl)hex-5-enoate
CID 91926112
Ethyl 2,4,4-trimethyl-3-oxohex-5-enoate
CID 102072988
2,2-Bis(4,6-dioxohex-5-enoyloxymethyl)butyl 4,6-dioxohex-5-enoate
CID 134921771
Ethyl 4,4-dimethylhex-5-enoate
CID 15535282
(2-Ethyl-2-methyl-4-oxohex-5-enyl) formate
CID 58206446
4-Oxohex-5-enyl 2-methylpropanoate
CID 58298943
4-Prop-2-enoyloxybutyl 2,2-dimethyl-4-oxohex-5-enoate
CID 58319692
tert-butyl (3R)-4-oxo-3-propan-2-ylhex-5-enoate
CID 58443781
Ethyl 2-(2-oxopropyl)pent-4-enoate
CID 58725295
(2,2-Dimethyl-4-oxohex-5-enyl) prop-2-enoate
CID 58769644
ethyl (2R,3S)-3-acetyl-2-methylhex-5-enoate
CID 58991539

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2,2-dimethyl-4-oxohex-5-enoate?
The IUPAC name of 2-methylpropyl 2,2-dimethyl-4-oxohex-5-enoate (CID 171736292) is 2-methylpropyl 2,2-dimethyl-4-oxohex-5-enoate.
What is the SMILES notation for 2-methylpropyl 2,2-dimethyl-4-oxohex-5-enoate?
The canonical SMILES for 2-methylpropyl 2,2-dimethyl-4-oxohex-5-enoate is C=CC(=O)CC(C)(C)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2,2-dimethyl-4-oxohex-5-enoate?
The InChIKey is UMUDDVLOJCHQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-6-10(13)7-12(4,5)11(14)15-8-9(2)3/h6,9H,1,7-8H2,2-5H3.
What are the key properties of 2-methylpropyl 2,2-dimethyl-4-oxohex-5-enoate?
2-methylpropyl 2,2-dimethyl-4-oxohex-5-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2,2-dimethyl-4-oxohex-5-enoate is sourced from PubChem (CID 171736292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).