[4-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate

C16H22O7 — CID 87402298

IUPAC[4-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCO)(OC(=O)C(=C)C)OC(=O)C(=C)C
InChIInChI=1S/C16H22O7/c1-10(2)13(18)21-16(8-7-9-17,22-14(19)11(3)4)23-15(20)12(5)6/h17H,1,3,5,7-9H2,2,4,6H3
InChIKeyJZABAADYHJAJTI-UHFFFAOYSA-N
MW326.35 g/mol
LogP1.77
Rot. Bonds9

About [4-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate

[4-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate (PubChem CID 87402298) has the molecular formula C16H22O7 and a molecular weight of 326.35 g/mol. Its IUPAC name is [4-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
PubChem CID87402298
Molecular FormulaC16H22O7
Molecular Weight326.35 g/mol
Exact Mass326.14
IUPAC Name[4-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCO)(OC(=O)C(=C)C)OC(=O)C(=C)C
InChIInChI=1S/C16H22O7/c1-10(2)13(18)21-16(8-7-9-17,22-14(19)11(3)4)23-15(20)12(5)6/h17H,1,3,5,7-9H2,2,4,6H3
InChIKeyJZABAADYHJAJTI-UHFFFAOYSA-N
XLogP1.77
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
CID 139619196
[2,7-dihydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)heptan-3-yl] 2-methylprop-2-enoate
CID 140807533
[4-hydroxy-3,3-bis(hydroxymethyl)-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 172736329
[3-methoxysilyl-1,1-bis(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 173124808
[4-ethyl-1,4-dihydroxy-3-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate
CID 140807532
[1-(2-methylprop-2-enoyloxy)-1-phosphonooxyhexyl] 2-methylprop-2-enoate
CID 88595404
hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate
CID 90169594
4-hydroxybutyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 87803089
4-ethyloctan-4-yl 2-methylprop-2-enoate
CID 89044828
5-methylnonan-5-yl 2-methylprop-2-enoate
CID 139896561
butane-1,4-diol;prop-2-enoyl 2-methylprop-2-enoate
CID 87815570
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate?
The IUPAC name of [4-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate (CID 87402298) is [4-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCCO)(OC(=O)C(=C)C)OC(=O)C(=C)C.
What is the InChIKey of [4-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate?
The InChIKey is JZABAADYHJAJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O7/c1-10(2)13(18)21-16(8-7-9-17,22-14(19)11(3)4)23-15(20)12(5)6/h17H,1,3,5,7-9H2,2,4,6H3.
What are the key properties of [4-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate?
[4-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate has a molecular weight of 326.35 g/mol, XLogP of 1.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate is sourced from PubChem (CID 87402298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).