1,1-bis(2-methylprop-2-enoyloxy)butyl 2-methyl-3-oxopropanoate

C16H22O7 — CID 90714140

IUPAC1,1-bis(2-methylprop-2-enoyloxy)butyl 2-methyl-3-oxopropanoate
SMILESC=C(C)C(=O)OC(CCC)(OC(=O)C(=C)C)OC(=O)C(C)C=O
InChIInChI=1S/C16H22O7/c1-7-8-16(21-13(18)10(2)3,22-14(19)11(4)5)23-15(20)12(6)9-17/h9,12H,2,4,7-8H2,1,3,5-6H3
InChIKeyWTVURHRLUCTQLU-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.06
Rot. Bonds9

About 1,1-bis(2-methylprop-2-enoyloxy)butyl 2-methyl-3-oxopropanoate

1,1-bis(2-methylprop-2-enoyloxy)butyl 2-methyl-3-oxopropanoate (PubChem CID 90714140) has the molecular formula C16H22O7 and a molecular weight of 326.35 g/mol. Its IUPAC name is 1,1-bis(2-methylprop-2-enoyloxy)butyl 2-methyl-3-oxopropanoate.

Molecular Properties

Compound Name1,1-bis(2-methylprop-2-enoyloxy)butyl 2-methyl-3-oxopropanoate
PubChem CID90714140
Molecular FormulaC16H22O7
Molecular Weight326.35 g/mol
Exact Mass326.14
IUPAC Name1,1-bis(2-methylprop-2-enoyloxy)butyl 2-methyl-3-oxopropanoate
SMILESC=C(C)C(=O)OC(CCC)(OC(=O)C(=C)C)OC(=O)C(C)C=O
InChIInChI=1S/C16H22O7/c1-7-8-16(21-13(18)10(2)3,22-14(19)11(4)5)23-15(20)12(6)9-17/h9,12H,2,4,7-8H2,1,3,5-6H3
InChIKeyWTVURHRLUCTQLU-UHFFFAOYSA-N
XLogP2.06
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-(2-methylprop-2-enoyloxy)pentan-2-yl 2-methylprop-2-enoate
CID 141014982
[4-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 87402298
4-propylundecan-4-yl 2-methylprop-2-enoate
CID 164546631
[2-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
CID 139619196
[1-(2-methylprop-2-enoyloxy)-1-phosphonooxyhexyl] 2-methylprop-2-enoate
CID 88595404
(3-acetyloxy-2-oxohexan-3-yl) 2-methylprop-2-enoate
CID 22041923
[3-methoxysilyl-1,1-bis(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 173124808
(3-ethyl-4-methyldecan-3-yl) 2-methylprop-2-enoate
CID 164546755
5-methylnonan-5-yl 2-methylprop-2-enoate
CID 139896561
4-ethyloctan-4-yl 2-methylprop-2-enoate
CID 89044828
(1-amino-2-methyl-1-oxohexan-2-yl) 2-methylprop-2-enoate
CID 174478502
3,3-dimethylhexyl 2-methylprop-2-enoate
CID 59157270

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2-methylprop-2-enoyloxy)butyl 2-methyl-3-oxopropanoate?
The IUPAC name of 1,1-bis(2-methylprop-2-enoyloxy)butyl 2-methyl-3-oxopropanoate (CID 90714140) is 1,1-bis(2-methylprop-2-enoyloxy)butyl 2-methyl-3-oxopropanoate.
What is the SMILES notation for 1,1-bis(2-methylprop-2-enoyloxy)butyl 2-methyl-3-oxopropanoate?
The canonical SMILES for 1,1-bis(2-methylprop-2-enoyloxy)butyl 2-methyl-3-oxopropanoate is C=C(C)C(=O)OC(CCC)(OC(=O)C(=C)C)OC(=O)C(C)C=O.
What is the InChIKey of 1,1-bis(2-methylprop-2-enoyloxy)butyl 2-methyl-3-oxopropanoate?
The InChIKey is WTVURHRLUCTQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O7/c1-7-8-16(21-13(18)10(2)3,22-14(19)11(4)5)23-15(20)12(6)9-17/h9,12H,2,4,7-8H2,1,3,5-6H3.
What are the key properties of 1,1-bis(2-methylprop-2-enoyloxy)butyl 2-methyl-3-oxopropanoate?
1,1-bis(2-methylprop-2-enoyloxy)butyl 2-methyl-3-oxopropanoate has a molecular weight of 326.35 g/mol, XLogP of 2.06, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2-methylprop-2-enoyloxy)butyl 2-methyl-3-oxopropanoate is sourced from PubChem (CID 90714140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).