[2,2-bis(hydroxymethyl)-3-methyl-5-oxopentyl] 2-methylprop-2-enoate

C12H20O5 — CID 87577994

IUPAC[2,2-bis(hydroxymethyl)-3-methyl-5-oxopentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)(CO)C(C)CC=O
InChIInChI=1S/C12H20O5/c1-9(2)11(16)17-8-12(6-14,7-15)10(3)4-5-13/h5,10,14-15H,1,4,6-8H2,2-3H3
InChIKeyZCSYUQIHHCZJRJ-UHFFFAOYSA-N
MW244.29 g/mol
LogP0.30
Rot. Bonds8

About [2,2-bis(hydroxymethyl)-3-methyl-5-oxopentyl] 2-methylprop-2-enoate

[2,2-bis(hydroxymethyl)-3-methyl-5-oxopentyl] 2-methylprop-2-enoate (PubChem CID 87577994) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is [2,2-bis(hydroxymethyl)-3-methyl-5-oxopentyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2,2-bis(hydroxymethyl)-3-methyl-5-oxopentyl] 2-methylprop-2-enoate
PubChem CID87577994
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name[2,2-bis(hydroxymethyl)-3-methyl-5-oxopentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)(CO)C(C)CC=O
InChIInChI=1S/C12H20O5/c1-9(2)11(16)17-8-12(6-14,7-15)10(3)4-5-13/h5,10,14-15H,1,4,6-8H2,2-3H3
InChIKeyZCSYUQIHHCZJRJ-UHFFFAOYSA-N
XLogP0.30
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-hydroxy-3-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate
CID 22182119
[2-(hydroxymethyl)-3-methoxy-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate
CID 54077344
[2-hydroxy-2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 87558283
2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate;propane-1,2-diol
CID 87376930
2,2,2-trihydroxyethyl 2-methylprop-2-enoate
CID 87642108
2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 9608
[3-ethoxy-3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate
CID 139946038
[3-bromo-2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 154123375
hydroxymethyl 2-methylprop-2-enoate
CID 159274421
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;dodecakis(prop-1-ene)
CID 173326779
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;hexakis(prop-1-ene)
CID 173226000
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;nonakis(prop-1-ene)
CID 173068986

Frequently Asked Questions

What is the IUPAC name of [2,2-bis(hydroxymethyl)-3-methyl-5-oxopentyl] 2-methylprop-2-enoate?
The IUPAC name of [2,2-bis(hydroxymethyl)-3-methyl-5-oxopentyl] 2-methylprop-2-enoate (CID 87577994) is [2,2-bis(hydroxymethyl)-3-methyl-5-oxopentyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2,2-bis(hydroxymethyl)-3-methyl-5-oxopentyl] 2-methylprop-2-enoate?
The canonical SMILES for [2,2-bis(hydroxymethyl)-3-methyl-5-oxopentyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CO)(CO)C(C)CC=O.
What is the InChIKey of [2,2-bis(hydroxymethyl)-3-methyl-5-oxopentyl] 2-methylprop-2-enoate?
The InChIKey is ZCSYUQIHHCZJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-9(2)11(16)17-8-12(6-14,7-15)10(3)4-5-13/h5,10,14-15H,1,4,6-8H2,2-3H3.
What are the key properties of [2,2-bis(hydroxymethyl)-3-methyl-5-oxopentyl] 2-methylprop-2-enoate?
[2,2-bis(hydroxymethyl)-3-methyl-5-oxopentyl] 2-methylprop-2-enoate has a molecular weight of 244.29 g/mol, XLogP of 0.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(hydroxymethyl)-3-methyl-5-oxopentyl] 2-methylprop-2-enoate is sourced from PubChem (CID 87577994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).