[3-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]methyl 2-methylprop-2-enoate;3-methylbut-3-en-2-one

C20H30O6 — CID 158251874

IUPAC[3-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]methyl 2-methylprop-2-enoate;3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)OCC1CCC(OC(=O)C(=C)C)C(O)C1.C=C(C)C(C)=O
InChIInChI=1S/C15H22O5.C5H8O/c1-9(2)14(17)19-8-11-5-6-13(12(16)7-11)20-15(18)10(3)4;1-4(2)5(3)6/h11-13,16H,1,3,5-8H2,2,4H3;1H2,2-3H3
InChIKeyGGUVCUBPXKRJLM-UHFFFAOYSA-N
MW366.45 g/mol
LogP2.91
Rot. Bonds6

About [3-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]methyl 2-methylprop-2-enoate;3-methylbut-3-en-2-one

[3-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]methyl 2-methylprop-2-enoate;3-methylbut-3-en-2-one (PubChem CID 158251874) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is [3-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]methyl 2-methylprop-2-enoate;3-methylbut-3-en-2-one.

Molecular Properties

Compound Name[3-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]methyl 2-methylprop-2-enoate;3-methylbut-3-en-2-one
PubChem CID158251874
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name[3-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]methyl 2-methylprop-2-enoate;3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)OCC1CCC(OC(=O)C(=C)C)C(O)C1.C=C(C)C(C)=O
InChIInChI=1S/C15H22O5.C5H8O/c1-9(2)14(17)19-8-11-5-6-13(12(16)7-11)20-15(18)10(3)4;1-4(2)5(3)6/h11-13,16H,1,3,5-8H2,2,4H3;1H2,2-3H3
InChIKeyGGUVCUBPXKRJLM-UHFFFAOYSA-N
XLogP2.91
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-cyclohexylacetyl)oxy-3-hydroxycyclohexyl]methyl 2-methylprop-2-enoate
CID 142290197
[3-hydroxy-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]methyl 2-methylprop-2-enoate
CID 177277238
[3-hydroxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl]methyl 2-methylprop-2-enoate
CID 142290202
[2-hydroxy-4-[2-[methyl-bis(trimethylsilyloxy)silyl]ethyl]cyclohexyl] 2-methylprop-2-enoate
CID 54265207
(4-methylcyclohexyl)methyl 2-methylprop-2-enoate
CID 22737447
[2-hydroxy-4-(thiiran-2-yl)cyclohexyl] 2-methylprop-2-enoate
CID 22465209
1-[2-hydroxy-4-(2-methylprop-2-enoyloxymethyl)cyclohexyl]cyclohex-3-ene-1-carboxylic acid
CID 151410073
(4-propylcyclohexyl)methyl 2-methylprop-2-enoate
CID 123563318
[2-hydroxy-4-(prop-2-enoyloxymethyl)cyclohexyl] 2-methylpropanoate
CID 167019590
[4-(acetamidomethyl)cyclohexyl]methyl 2-methylprop-2-enoate
CID 58651922
(4-ethoxycyclohexyl)methyl 2-methylprop-2-enoate
CID 139934588
(4-acetyloxy-3-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 102522152

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]methyl 2-methylprop-2-enoate;3-methylbut-3-en-2-one?
The IUPAC name of [3-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]methyl 2-methylprop-2-enoate;3-methylbut-3-en-2-one (CID 158251874) is [3-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]methyl 2-methylprop-2-enoate;3-methylbut-3-en-2-one.
What is the SMILES notation for [3-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]methyl 2-methylprop-2-enoate;3-methylbut-3-en-2-one?
The canonical SMILES for [3-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]methyl 2-methylprop-2-enoate;3-methylbut-3-en-2-one is C=C(C)C(=O)OCC1CCC(OC(=O)C(=C)C)C(O)C1.C=C(C)C(C)=O.
What is the InChIKey of [3-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]methyl 2-methylprop-2-enoate;3-methylbut-3-en-2-one?
The InChIKey is GGUVCUBPXKRJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5.C5H8O/c1-9(2)14(17)19-8-11-5-6-13(12(16)7-11)20-15(18)10(3)4;1-4(2)5(3)6/h11-13,16H,1,3,5-8H2,2,4H3;1H2,2-3H3.
What are the key properties of [3-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]methyl 2-methylprop-2-enoate;3-methylbut-3-en-2-one?
[3-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]methyl 2-methylprop-2-enoate;3-methylbut-3-en-2-one has a molecular weight of 366.45 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]methyl 2-methylprop-2-enoate;3-methylbut-3-en-2-one is sourced from PubChem (CID 158251874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).