benzyl 2-methylprop-2-enoate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate

C20H28O7 — CID 158265907

IUPACbenzyl 2-methylprop-2-enoate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)(CO)CO.C=C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C11H12O2.C9H16O5/c1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-7(2)8(13)14-6-9(3-10,4-11)5-12/h3-7H,1,8H2,2H3;10-12H,1,3-6H2,2H3
InChIKeyGIKZOEVNBDCUSP-UHFFFAOYSA-N
MW380.44 g/mol
LogP1.37
Rot. Bonds9

About benzyl 2-methylprop-2-enoate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate

benzyl 2-methylprop-2-enoate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate (PubChem CID 158265907) has the molecular formula C20H28O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is benzyl 2-methylprop-2-enoate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Namebenzyl 2-methylprop-2-enoate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate
PubChem CID158265907
Molecular FormulaC20H28O7
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Namebenzyl 2-methylprop-2-enoate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)(CO)CO.C=C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C11H12O2.C9H16O5/c1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-7(2)8(13)14-6-9(3-10,4-11)5-12/h3-7H,1,8H2,2H3;10-12H,1,3-6H2,2H3
InChIKeyGIKZOEVNBDCUSP-UHFFFAOYSA-N
XLogP1.37
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
benzyl 2-methylprop-2-enoate;butane
CID 174907722
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019
benzoic acid;2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate
CID 67276535
benzene-1,3-dicarboxylic acid;benzyl 2-methylprop-2-enoate
CID 70522984
benzyl 2-methylprop-2-enoate;prop-2-enamide
CID 174871125
benzyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 20574609
(4-benzoylphenyl)methyl 2-methylprop-2-enoate
CID 140797450
2-hydroxyethyl 2-methylprop-2-enoate;phenylmethoxymethylbenzene
CID 70268341
benzyl 2-methylidene-5-(2-methylprop-2-enoyloxy)pentanoate
CID 67462298
[4-(benzenesulfonyl)phenyl]methyl 2-methylprop-2-enoate
CID 101049518
benzyl 2-methylprop-2-enoate;benzyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 158940006

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methylprop-2-enoate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate?
The IUPAC name of benzyl 2-methylprop-2-enoate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate (CID 158265907) is benzyl 2-methylprop-2-enoate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate.
What is the SMILES notation for benzyl 2-methylprop-2-enoate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate?
The canonical SMILES for benzyl 2-methylprop-2-enoate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CO)(CO)CO.C=C(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methylprop-2-enoate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate?
The InChIKey is GIKZOEVNBDCUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2.C9H16O5/c1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-7(2)8(13)14-6-9(3-10,4-11)5-12/h3-7H,1,8H2,2H3;10-12H,1,3-6H2,2H3.
What are the key properties of benzyl 2-methylprop-2-enoate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate?
benzyl 2-methylprop-2-enoate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate has a molecular weight of 380.44 g/mol, XLogP of 1.37, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methylprop-2-enoate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 158265907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).