ethyl prop-2-enoate;(2-hydroxycyclohexyl) 2,2-dimethylbutanoate

C17H30O5 — CID 91133199

IUPACethyl prop-2-enoate;(2-hydroxycyclohexyl) 2,2-dimethylbutanoate
SMILESC=CC(=O)OCC.CCC(C)(C)C(=O)OC1CCCCC1O
InChIInChI=1S/C12H22O3.C5H8O2/c1-4-12(2,3)11(14)15-10-8-6-5-7-9(10)13;1-3-5(6)7-4-2/h9-10,13H,4-8H2,1-3H3;3H,1,4H2,2H3
InChIKeyKEOLCCOKMDENIH-UHFFFAOYSA-N
MW314.42 g/mol
LogP3.00
Rot. Bonds5

About ethyl prop-2-enoate;(2-hydroxycyclohexyl) 2,2-dimethylbutanoate

ethyl prop-2-enoate;(2-hydroxycyclohexyl) 2,2-dimethylbutanoate (PubChem CID 91133199) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is ethyl prop-2-enoate;(2-hydroxycyclohexyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Nameethyl prop-2-enoate;(2-hydroxycyclohexyl) 2,2-dimethylbutanoate
PubChem CID91133199
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Nameethyl prop-2-enoate;(2-hydroxycyclohexyl) 2,2-dimethylbutanoate
SMILESC=CC(=O)OCC.CCC(C)(C)C(=O)OC1CCCCC1O
InChIInChI=1S/C12H22O3.C5H8O2/c1-4-12(2,3)11(14)15-10-8-6-5-7-9(10)13;1-3-5(6)7-4-2/h9-10,13H,4-8H2,1-3H3;3H,1,4H2,2H3
InChIKeyKEOLCCOKMDENIH-UHFFFAOYSA-N
XLogP3.00
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-ethyl-2-[1-[(1S,2S)-2-hydroxycyclohexyl]oxyethenyl]-4-methylpentanoate
CID 10686584
[2-hydroxy-4-(prop-2-enylperoxymethyl)cyclohexyl] 2,2-dimethylbutanoate
CID 59672467
ethenamine;ethyl prop-2-enoate
CID 22022699
ethyl prop-2-enoate;sulfane
CID 157093783
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CID 87359594
ethyl prop-2-enoate;hydroiodide
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CID 23396729
[2-(1-methoxy-2-methylpropan-2-yl)cyclopentyl] 2,2-dimethylbutanoate
CID 159843651
ethyl (2S)-2-benzyl-3-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-methylbut-3-enoate
CID 14915683
3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;ethyl prop-2-enoate
CID 67103551
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CID 70467562

Frequently Asked Questions

What is the IUPAC name of ethyl prop-2-enoate;(2-hydroxycyclohexyl) 2,2-dimethylbutanoate?
The IUPAC name of ethyl prop-2-enoate;(2-hydroxycyclohexyl) 2,2-dimethylbutanoate (CID 91133199) is ethyl prop-2-enoate;(2-hydroxycyclohexyl) 2,2-dimethylbutanoate.
What is the SMILES notation for ethyl prop-2-enoate;(2-hydroxycyclohexyl) 2,2-dimethylbutanoate?
The canonical SMILES for ethyl prop-2-enoate;(2-hydroxycyclohexyl) 2,2-dimethylbutanoate is C=CC(=O)OCC.CCC(C)(C)C(=O)OC1CCCCC1O.
What is the InChIKey of ethyl prop-2-enoate;(2-hydroxycyclohexyl) 2,2-dimethylbutanoate?
The InChIKey is KEOLCCOKMDENIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3.C5H8O2/c1-4-12(2,3)11(14)15-10-8-6-5-7-9(10)13;1-3-5(6)7-4-2/h9-10,13H,4-8H2,1-3H3;3H,1,4H2,2H3.
What are the key properties of ethyl prop-2-enoate;(2-hydroxycyclohexyl) 2,2-dimethylbutanoate?
ethyl prop-2-enoate;(2-hydroxycyclohexyl) 2,2-dimethylbutanoate has a molecular weight of 314.42 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl prop-2-enoate;(2-hydroxycyclohexyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 91133199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).