1-O-[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate

C18H28O9 — CID 20643903

IUPAC1-O-[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)OCCC(=O)OC(C)(C)COC
InChIInChI=1S/C18H28O9/c1-13(2)17(22)26-11-10-25-15(20)7-6-14(19)24-9-8-16(21)27-18(3,4)12-23-5/h1,6-12H2,2-5H3
InChIKeyBDWLQBOFWUWJPP-UHFFFAOYSA-N
MW388.41 g/mol
LogP1.33
Rot. Bonds13

About 1-O-[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate

1-O-[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate (PubChem CID 20643903) has the molecular formula C18H28O9 and a molecular weight of 388.41 g/mol. Its IUPAC name is 1-O-[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate.

Molecular Properties

Compound Name1-O-[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
PubChem CID20643903
Molecular FormulaC18H28O9
Molecular Weight388.41 g/mol
Exact Mass388.17
IUPAC Name1-O-[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)OCCC(=O)OC(C)(C)COC
InChIInChI=1S/C18H28O9/c1-13(2)17(22)26-11-10-25-15(20)7-6-14(19)24-9-8-16(21)27-18(3,4)12-23-5/h1,6-12H2,2-5H3
InChIKeyBDWLQBOFWUWJPP-UHFFFAOYSA-N
XLogP1.33
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-methyl 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 88940706
4-((1,3-Bis(methacryloyloxy)propan-2-yl)oxy)-4-oxobutanoic acid
CID 20259994
4-O-ethyl 1-O-methyl 3-fluoro-2-methyl-2-[2-[2-(prop-2-enoxymethyl)prop-2-enoyloxy]acetyl]oxybutanedioate
CID 156468444
1-Ethyl 4-methyl 2-(1-ethoxycarbonyl-2-methoxycarbonylallyloxy)-3-methylenebutanedioate
CID 129709561
1-O-methyl 4-O-(2,2,2-trifluoroethyl) 2-[2-[2-(ethoxymethyl)prop-2-enoyloxy]acetyl]oxy-2-(trifluoromethyl)butanedioate
CID 167552733
tert-Butyl 2-(2-methoxyethoxymethyl)acrylate
CID 11096016
2-(2-Methylprop-2-enoyloxy)ethyl 3,3-bis(tert-butylperoxy)butanoate
CID 18986427
[3-[2-[2-[3-(2-Methylprop-2-enoyloxy)propanoyloxy]ethoxy]ethoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 19003762
Gadolinium(3+);tris(4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoate)
CID 20252180
[3-[3-(1-Methoxy-2-methylpropan-2-yl)oxy-3-oxopropoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 20643762
2-[3-(1-Methoxy-2-methylpropan-2-yl)oxy-3-oxopropoxy]ethyl 2-methylprop-2-enoate
CID 20643764
[3-(1-Methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate
CID 20643824

Frequently Asked Questions

What is the IUPAC name of 1-O-[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
The IUPAC name of 1-O-[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate (CID 20643903) is 1-O-[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate.
What is the SMILES notation for 1-O-[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
The canonical SMILES for 1-O-[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate is C=C(C)C(=O)OCCOC(=O)CCC(=O)OCCC(=O)OC(C)(C)COC.
What is the InChIKey of 1-O-[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
The InChIKey is BDWLQBOFWUWJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O9/c1-13(2)17(22)26-11-10-25-15(20)7-6-14(19)24-9-8-16(21)27-18(3,4)12-23-5/h1,6-12H2,2-5H3.
What are the key properties of 1-O-[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
1-O-[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate has a molecular weight of 388.41 g/mol, XLogP of 1.33, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate is sourced from PubChem (CID 20643903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).