[5-(acetyloxymethyl)-2-hydroxycyclohexyl]methyl 2-methylprop-2-enoate

C14H22O5 — CID 20705493

IUPAC[5-(acetyloxymethyl)-2-hydroxycyclohexyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CC(COC(C)=O)CCC1O
InChIInChI=1S/C14H22O5/c1-9(2)14(17)19-8-12-6-11(4-5-13(12)16)7-18-10(3)15/h11-13,16H,1,4-8H2,2-3H3
InChIKeyPCGCIMXKUOKZSO-UHFFFAOYSA-N
MW270.32 g/mol
LogP1.45
Rot. Bonds5

About [5-(acetyloxymethyl)-2-hydroxycyclohexyl]methyl 2-methylprop-2-enoate

[5-(acetyloxymethyl)-2-hydroxycyclohexyl]methyl 2-methylprop-2-enoate (PubChem CID 20705493) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is [5-(acetyloxymethyl)-2-hydroxycyclohexyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-(acetyloxymethyl)-2-hydroxycyclohexyl]methyl 2-methylprop-2-enoate
PubChem CID20705493
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name[5-(acetyloxymethyl)-2-hydroxycyclohexyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CC(COC(C)=O)CCC1O
InChIInChI=1S/C14H22O5/c1-9(2)14(17)19-8-12-6-11(4-5-13(12)16)7-18-10(3)15/h11-13,16H,1,4-8H2,2-3H3
InChIKeyPCGCIMXKUOKZSO-UHFFFAOYSA-N
XLogP1.45
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 ≤ 51.45
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

[2,4-Bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate
CID 57760458
[2,4-Bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate
CID 58070632
[3-Hydroxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate
CID 58455659
1-(1,1,1,3,3,3-Hexafluoro-2-hydroxy-2-propyl)-2-hydroxycyclohex-4-yl methacrylate
CID 86658186
[2,4,6-Tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate
CID 171059780
(4,6,8-Trihydroxy-2-adamantyl) 2-methylprop-2-enoate
CID 17782057
[5-Hydroxy-2-(3-methylbutyl)cyclohexyl] 2-methylprop-2-enoate
CID 18945547
Ethyl 4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexane-1-carboxylate
CID 20705511
[4-(Hydroxymethyl)cyclohexyl] 2-methylidenebutanoate
CID 21072108
(4-Hydroxy-2-adamantyl) 2-methylprop-2-enoate
CID 21895366
(4,6-Dihydroxy-2-adamantyl) 2-methylprop-2-enoate
CID 22630669
[4-(Hydroxymethyl)cyclohexyl] 2-methylprop-2-enoate
CID 54354518

Frequently Asked Questions

What is the IUPAC name of [5-(acetyloxymethyl)-2-hydroxycyclohexyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [5-(acetyloxymethyl)-2-hydroxycyclohexyl]methyl 2-methylprop-2-enoate (CID 20705493) is [5-(acetyloxymethyl)-2-hydroxycyclohexyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [5-(acetyloxymethyl)-2-hydroxycyclohexyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [5-(acetyloxymethyl)-2-hydroxycyclohexyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CC(COC(C)=O)CCC1O.
What is the InChIKey of [5-(acetyloxymethyl)-2-hydroxycyclohexyl]methyl 2-methylprop-2-enoate?
The InChIKey is PCGCIMXKUOKZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-9(2)14(17)19-8-12-6-11(4-5-13(12)16)7-18-10(3)15/h11-13,16H,1,4-8H2,2-3H3.
What are the key properties of [5-(acetyloxymethyl)-2-hydroxycyclohexyl]methyl 2-methylprop-2-enoate?
[5-(acetyloxymethyl)-2-hydroxycyclohexyl]methyl 2-methylprop-2-enoate has a molecular weight of 270.32 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(acetyloxymethyl)-2-hydroxycyclohexyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 20705493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).