(2,2-dimethyl-4-oxohex-5-enyl) prop-2-enoate

C11H16O3 — CID 58769644

IUPAC(2,2-dimethyl-4-oxohex-5-enyl) prop-2-enoate
SMILESC=CC(=O)CC(C)(C)COC(=O)C=C
InChIInChI=1S/C11H16O3/c1-5-9(12)7-11(3,4)8-14-10(13)6-2/h5-6H,1-2,7-8H2,3-4H3
InChIKeyIPAKPIHBOGAKIP-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.89
Rot. Bonds6

About (2,2-dimethyl-4-oxohex-5-enyl) prop-2-enoate

(2,2-dimethyl-4-oxohex-5-enyl) prop-2-enoate (PubChem CID 58769644) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (2,2-dimethyl-4-oxohex-5-enyl) prop-2-enoate.

Molecular Properties

Compound Name(2,2-dimethyl-4-oxohex-5-enyl) prop-2-enoate
PubChem CID58769644
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(2,2-dimethyl-4-oxohex-5-enyl) prop-2-enoate
SMILESC=CC(=O)CC(C)(C)COC(=O)C=C
InChIInChI=1S/C11H16O3/c1-5-9(12)7-11(3,4)8-14-10(13)6-2/h5-6H,1-2,7-8H2,3-4H3
InChIKeyIPAKPIHBOGAKIP-UHFFFAOYSA-N
XLogP1.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2,2-dimethyl-4-oxohex-5-enyl) prop-2-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

[(3R)-6,6-dimethylhept-1-en-3-yl] 3,3-dimethylbutanoate
CID 134862196
Tert-butyl 4,4-dimethyl-2-methylidenehex-5-enoate
CID 132571566
[3-Ethyl-7-methyl-7-(2-oxobut-3-enyl)-1,5-dioxocan-3-yl]methyl prop-2-enoate
CID 20645981
4-Oxohex-5-enyl prop-2-enoate
CID 20696243
(2-Methyl-5-oxohept-6-enyl) prop-2-enoate
CID 23590321
4-Prop-2-enoyloxybutyl 2,2-dimethyl-4-oxohex-5-enoate
CID 58319692
[2-Ethyl-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
CID 58664669
(2,2,5-Trimethyl-4-oxohex-5-enyl) 2-methylprop-2-enoate
CID 58769630
[4-Oxo-2,2-bis(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
CID 58769642
3-[2-(4-Oxohex-5-enylperoxymethyl)-2-(3-prop-2-enoyloxypropoxymethyl)butoxy]propyl prop-2-enoate
CID 59372755
1-[2,2-Dimethyl-3-(2-methyl-4-oxohex-5-enoxy)propoxy]propan-2-yl prop-2-enoate
CID 59499819
[2-(Hydroxymethyl)-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
CID 88553230

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-4-oxohex-5-enyl) prop-2-enoate?
The IUPAC name of (2,2-dimethyl-4-oxohex-5-enyl) prop-2-enoate (CID 58769644) is (2,2-dimethyl-4-oxohex-5-enyl) prop-2-enoate.
What is the SMILES notation for (2,2-dimethyl-4-oxohex-5-enyl) prop-2-enoate?
The canonical SMILES for (2,2-dimethyl-4-oxohex-5-enyl) prop-2-enoate is C=CC(=O)CC(C)(C)COC(=O)C=C.
What is the InChIKey of (2,2-dimethyl-4-oxohex-5-enyl) prop-2-enoate?
The InChIKey is IPAKPIHBOGAKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-5-9(12)7-11(3,4)8-14-10(13)6-2/h5-6H,1-2,7-8H2,3-4H3.
What are the key properties of (2,2-dimethyl-4-oxohex-5-enyl) prop-2-enoate?
(2,2-dimethyl-4-oxohex-5-enyl) prop-2-enoate has a molecular weight of 196.25 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-4-oxohex-5-enyl) prop-2-enoate is sourced from PubChem (CID 58769644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).