2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate

C18H30O5 — CID 139630888

IUPAC2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate
SMILESC=C(COCC(=C)C(=O)OCC(C)(C)C)C(=O)OCC(C)(C)C
InChIInChI=1S/C18H30O5/c1-13(15(19)22-11-17(3,4)5)9-21-10-14(2)16(20)23-12-18(6,7)8/h1-2,9-12H2,3-8H3
InChIKeyLOOCGSIAADROOV-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.29
Rot. Bonds8

About 2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate

2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate (PubChem CID 139630888) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate.

Molecular Properties

Compound Name2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate
PubChem CID139630888
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate
SMILESC=C(COCC(=C)C(=O)OCC(C)(C)C)C(=O)OCC(C)(C)C
InChIInChI=1S/C18H30O5/c1-13(15(19)22-11-17(3,4)5)9-21-10-14(2)16(20)23-12-18(6,7)8/h1-2,9-12H2,3-8H3
InChIKeyLOOCGSIAADROOV-UHFFFAOYSA-N
XLogP3.29
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-(2,2-dimethylpropoxymethyl)prop-2-enoate
CID 167546988
tert-butyl 2-(2,2-dimethylpropoxymethoxymethyl)prop-2-enoate
CID 89381483
ethyl 2-[(2-bromo-2-methylpropoxy)methyl]prop-2-enoate
CID 141483564
2-[4-(2,2-dimethylpropoxy)-2-methylidene-4-oxobutanoyl]oxyacetic acid
CID 155256003
ethyl 2-(methoxymethoxymethyl)prop-2-enoate
CID 15153939
propyl 2-(2,2,2-trifluoroethoxymethyl)prop-2-enoate
CID 139680991
ethyl 2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]prop-2-enoate
CID 112586950
ethyl 2-(2,2,3,3,3-pentafluoropropoxymethyl)prop-2-enoate
CID 139681010
ethyl 2-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]methyl]prop-2-enoate
CID 168844951
2,2-dimethylpropyl (Z)-5-amino-4-(hydroxymethyl)-2-methylidene-5-oxopent-3-enoate
CID 139607663
2-(2,2-dimethylpropoxy)ethyl 2-methoxyprop-2-enoate
CID 175512775
(dimethylamino)methyl 2-methylprop-2-enoate;2,2-dimethylpropyl 2-methylprop-2-enoate;methane
CID 159914915

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate?
The IUPAC name of 2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate (CID 139630888) is 2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate.
What is the SMILES notation for 2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate?
The canonical SMILES for 2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate is C=C(COCC(=C)C(=O)OCC(C)(C)C)C(=O)OCC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate?
The InChIKey is LOOCGSIAADROOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5/c1-13(15(19)22-11-17(3,4)5)9-21-10-14(2)16(20)23-12-18(6,7)8/h1-2,9-12H2,3-8H3.
What are the key properties of 2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate?
2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate has a molecular weight of 326.43 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate is sourced from PubChem (CID 139630888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).