[2-(3-chloroprop-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] 2-methylprop-2-enoate

C12H17ClO5 — CID 88836789

IUPAC[2-(3-chloroprop-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)(CO)COC(=O)C=CCl
InChIInChI=1S/C12H17ClO5/c1-9(2)11(16)18-8-12(3,6-14)7-17-10(15)4-5-13/h4-5,14H,1,6-8H2,2-3H3
InChIKeyCIBWALDCTNLHSB-UHFFFAOYSA-N
MW276.72 g/mol
LogP1.40
Rot. Bonds7

About [2-(3-chloroprop-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] 2-methylprop-2-enoate

[2-(3-chloroprop-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] 2-methylprop-2-enoate (PubChem CID 88836789) has the molecular formula C12H17ClO5 and a molecular weight of 276.72 g/mol. Its IUPAC name is [2-(3-chloroprop-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(3-chloroprop-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] 2-methylprop-2-enoate
PubChem CID88836789
Molecular FormulaC12H17ClO5
Molecular Weight276.72 g/mol
Exact Mass276.08
IUPAC Name[2-(3-chloroprop-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)(CO)COC(=O)C=CCl
InChIInChI=1S/C12H17ClO5/c1-9(2)11(16)18-8-12(3,6-14)7-17-10(15)4-5-13/h4-5,14H,1,6-8H2,2-3H3
InChIKeyCIBWALDCTNLHSB-UHFFFAOYSA-N
XLogP1.40
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 51.40
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

bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-but-2-enedioate
CID 6450435
[2-(but-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] but-2-enoate
CID 174558198
[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] but-2-enoate
CID 91474787
[2-hydroxy-2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 87558283
ethyl-[3-[2-(hydroxymethyl)-2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]phosphinic acid
CID 58971330
[2,4,4-trimethyl-2-(2-methylprop-2-enoyloxymethyl)hexyl] 2-methylprop-2-enoate
CID 174553276
bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] dodecanedioate
CID 170682365
[2-[[hydroxy-[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]phosphoryl]oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 87503837
2,2,2-trihydroxyethyl 2-methylprop-2-enoate
CID 87642108
[2-(hydroxymethyl)-3-methoxy-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate
CID 54077344
2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 9608
[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] prop-2-enoate;[2-[[2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-hydroxy-2-(hydroxymethyl)propyl] prop-2-enoate;[2-(hydroxymethyl)-2-[[2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 159277614

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroprop-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] 2-methylprop-2-enoate?
The IUPAC name of [2-(3-chloroprop-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] 2-methylprop-2-enoate (CID 88836789) is [2-(3-chloroprop-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-(3-chloroprop-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-(3-chloroprop-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)(CO)COC(=O)C=CCl.
What is the InChIKey of [2-(3-chloroprop-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] 2-methylprop-2-enoate?
The InChIKey is CIBWALDCTNLHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO5/c1-9(2)11(16)18-8-12(3,6-14)7-17-10(15)4-5-13/h4-5,14H,1,6-8H2,2-3H3.
What are the key properties of [2-(3-chloroprop-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] 2-methylprop-2-enoate?
[2-(3-chloroprop-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] 2-methylprop-2-enoate has a molecular weight of 276.72 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroprop-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 88836789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).