[2-hydroxy-4-(prop-2-enoyloxymethyl)cyclohexyl] 2-methylpropanoate

C14H22O5 — CID 167019590

IUPAC[2-hydroxy-4-(prop-2-enoyloxymethyl)cyclohexyl] 2-methylpropanoate
SMILESC=CC(=O)OCC1CCC(OC(=O)C(C)C)C(O)C1
InChIInChI=1S/C14H22O5/c1-4-13(16)18-8-10-5-6-12(11(15)7-10)19-14(17)9(2)3/h4,9-12,15H,1,5-8H2,2-3H3
InChIKeyXBAWKEIUZQPIOJ-UHFFFAOYSA-N
MW270.32 g/mol
LogP1.44
Rot. Bonds5

About [2-hydroxy-4-(prop-2-enoyloxymethyl)cyclohexyl] 2-methylpropanoate

[2-hydroxy-4-(prop-2-enoyloxymethyl)cyclohexyl] 2-methylpropanoate (PubChem CID 167019590) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is [2-hydroxy-4-(prop-2-enoyloxymethyl)cyclohexyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-hydroxy-4-(prop-2-enoyloxymethyl)cyclohexyl] 2-methylpropanoate
PubChem CID167019590
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name[2-hydroxy-4-(prop-2-enoyloxymethyl)cyclohexyl] 2-methylpropanoate
SMILESC=CC(=O)OCC1CCC(OC(=O)C(C)C)C(O)C1
InChIInChI=1S/C14H22O5/c1-4-13(16)18-8-10-5-6-12(11(15)7-10)19-14(17)9(2)3/h4,9-12,15H,1,5-8H2,2-3H3
InChIKeyXBAWKEIUZQPIOJ-UHFFFAOYSA-N
XLogP1.44
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.44
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

(3-hydroxy-4-methylcyclohexyl)methyl prop-2-enoate
CID 58890213
[3-hydroxy-4-[2-[4-(trifluoromethoxy)phenyl]acetyl]oxycyclohexyl]methyl prop-2-enoate
CID 177277249
[3-hydroxy-4-[2-[4-(trifluoromethoxy)phenoxy]acetyl]oxycyclohexyl]methyl prop-2-enoate
CID 177277314
ethene;[4-(formyloxymethyl)-2-hydroxycyclohexyl] 2-methylbutanoate
CID 91552428
[3-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]methyl 2-methylprop-2-enoate;3-methylbut-3-en-2-one
CID 158251874
3-(3,4-dihydroxycyclohexyl)propyl prop-2-enoate
CID 141157724
[2-hydroxy-5-(prop-2-enoyloxymethyl)cyclohexyl] 4-(trifluoromethoxy)benzoate
CID 177277268
[4-(2-cyclohexylacetyl)oxy-3-hydroxycyclohexyl]methyl 2-methylprop-2-enoate
CID 142290197
[2-hydroxy-4-(prop-2-enylperoxymethyl)cyclohexyl] 2,2-dimethylbutanoate
CID 59672467
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl prop-2-enoate
CID 160642606
(4-ethyl-2-prop-2-enoyloxycyclohexyl) prop-2-enoate
CID 173227335
[3-hydroxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl]methyl 2-methylprop-2-enoate
CID 142290202

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-4-(prop-2-enoyloxymethyl)cyclohexyl] 2-methylpropanoate?
The IUPAC name of [2-hydroxy-4-(prop-2-enoyloxymethyl)cyclohexyl] 2-methylpropanoate (CID 167019590) is [2-hydroxy-4-(prop-2-enoyloxymethyl)cyclohexyl] 2-methylpropanoate.
What is the SMILES notation for [2-hydroxy-4-(prop-2-enoyloxymethyl)cyclohexyl] 2-methylpropanoate?
The canonical SMILES for [2-hydroxy-4-(prop-2-enoyloxymethyl)cyclohexyl] 2-methylpropanoate is C=CC(=O)OCC1CCC(OC(=O)C(C)C)C(O)C1.
What is the InChIKey of [2-hydroxy-4-(prop-2-enoyloxymethyl)cyclohexyl] 2-methylpropanoate?
The InChIKey is XBAWKEIUZQPIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-4-13(16)18-8-10-5-6-12(11(15)7-10)19-14(17)9(2)3/h4,9-12,15H,1,5-8H2,2-3H3.
What are the key properties of [2-hydroxy-4-(prop-2-enoyloxymethyl)cyclohexyl] 2-methylpropanoate?
[2-hydroxy-4-(prop-2-enoyloxymethyl)cyclohexyl] 2-methylpropanoate has a molecular weight of 270.32 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-4-(prop-2-enoyloxymethyl)cyclohexyl] 2-methylpropanoate is sourced from PubChem (CID 167019590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).