methyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one

C13H20O3 — CID 174580204

IUPACmethyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one
SMILESC=CC(=O)OC.CC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C9H14O.C4H6O2/c1-7-4-8(10)6-9(2,3)5-7;1-3-4(5)6-2/h4H,5-6H2,1-3H3;3H,1H2,2H3
InChIKeyNNXOEVZDIIBSHC-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.67
Rot. Bonds1

About methyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one

methyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 174580204) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Namemethyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID174580204
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one
SMILESC=CC(=O)OC.CC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C9H14O.C4H6O2/c1-7-4-8(10)6-9(2,3)5-7;1-3-4(5)6-2/h4H,5-6H2,1-3H3;3H,1H2,2H3
InChIKeyNNXOEVZDIIBSHC-UHFFFAOYSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.67
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

2-hydroxyethyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one
CID 158674312
bis(propan-2-one);3,5,5-trimethylcyclohex-2-en-1-one
CID 19899303
bis(prop-2-enylcarbamic acid);3,5,5-trimethylcyclohex-2-en-1-one
CID 175928809
3,5,5-trimethylcyclohex-2-en-1-one;urea
CID 21282221
ethyl carbamate;bis(prop-2-enoic acid);3,5,5-trimethylcyclohex-2-en-1-one
CID 160570493
copper;3,5,5-trimethylcyclohex-2-en-1-one
CID 159197874
CID 70522560
CID 70522560
[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate;isocyanic acid;3,5,5-trimethylcyclohex-2-en-1-one
CID 172786274
azane;carboxy hydrogen carbonate;3,5,5-trimethylcyclohex-2-en-1-one
CID 175534029
sodium;3,5,5-trimethylcyclohex-2-en-1-one;hydroxide
CID 70498993
methyl 2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetate
CID 123700194
2-methoxypentan-3-one;3,5,5-trimethylcyclohex-2-en-1-one
CID 66912547

Frequently Asked Questions

What is the IUPAC name of methyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of methyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one (CID 174580204) is methyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for methyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for methyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one is C=CC(=O)OC.CC1=CC(=O)CC(C)(C)C1.
What is the InChIKey of methyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is NNXOEVZDIIBSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O.C4H6O2/c1-7-4-8(10)6-9(2,3)5-7;1-3-4(5)6-2/h4H,5-6H2,1-3H3;3H,1H2,2H3.
What are the key properties of methyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one?
methyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 224.30 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 174580204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).