[1-methoxy-3-(3-methylbut-2-enoxy)propan-2-yl] 2-methylprop-2-enoate

C13H22O4 — CID 164835881

IUPAC[1-methoxy-3-(3-methylbut-2-enoxy)propan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(COC)COCC=C(C)C
InChIInChI=1S/C13H22O4/c1-10(2)6-7-16-9-12(8-15-5)17-13(14)11(3)4/h6,12H,3,7-9H2,1-2,4-5H3
InChIKeyZUOILTPGMFKAPH-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.10
Rot. Bonds8

About [1-methoxy-3-(3-methylbut-2-enoxy)propan-2-yl] 2-methylprop-2-enoate

[1-methoxy-3-(3-methylbut-2-enoxy)propan-2-yl] 2-methylprop-2-enoate (PubChem CID 164835881) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is [1-methoxy-3-(3-methylbut-2-enoxy)propan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-methoxy-3-(3-methylbut-2-enoxy)propan-2-yl] 2-methylprop-2-enoate
PubChem CID164835881
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name[1-methoxy-3-(3-methylbut-2-enoxy)propan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(COC)COCC=C(C)C
InChIInChI=1S/C13H22O4/c1-10(2)6-7-16-9-12(8-15-5)17-13(14)11(3)4/h6,12H,3,7-9H2,1-2,4-5H3
InChIKeyZUOILTPGMFKAPH-UHFFFAOYSA-N
XLogP2.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-di(prop-2-enoyloxy)propan-2-yl 2-methylprop-2-enoate
CID 57056208
[1-hydroxy-3-(3-methylsulfanylpropoxy)propan-2-yl] 2-methylprop-2-enoate
CID 89274817
[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoxypropan-2-yl] 3-oxobutanoate
CID 88727868
1-[1-[1-[1-[1-[1-[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate
CID 22918055
[1-(4-ethenoxybutoxy)-3-(2-methylprop-2-enoylamino)propan-2-yl] 2-methylprop-2-enoate
CID 59637752
ethane-1,2-diol;[3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 22129264
[1-[3-[[[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]-3-hydroxypropan-2-yl] 2-methylprop-2-enoate
CID 102146077
[3-methoxy-2-(methoxymethyl)propyl] 2-methylprop-2-enoate
CID 58701380
(Z)-4-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]-4-oxobut-2-enoic acid
CID 87307378
[1-propoxy-3-[3-tris(trimethylsilyloxy)silylpropoxy]propan-2-yl] 2-methylprop-2-enoate
CID 21037504
[3-(dimethylazaniumyl)-2-(2-methylprop-2-enoyloxy)propyl]-dimethylazanium
CID 154612003
(1-hydroxy-3-phosphonooxypropan-2-yl) 2-methylprop-2-enoate
CID 22259480

Frequently Asked Questions

What is the IUPAC name of [1-methoxy-3-(3-methylbut-2-enoxy)propan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-methoxy-3-(3-methylbut-2-enoxy)propan-2-yl] 2-methylprop-2-enoate (CID 164835881) is [1-methoxy-3-(3-methylbut-2-enoxy)propan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-methoxy-3-(3-methylbut-2-enoxy)propan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-methoxy-3-(3-methylbut-2-enoxy)propan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(COC)COCC=C(C)C.
What is the InChIKey of [1-methoxy-3-(3-methylbut-2-enoxy)propan-2-yl] 2-methylprop-2-enoate?
The InChIKey is ZUOILTPGMFKAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-10(2)6-7-16-9-12(8-15-5)17-13(14)11(3)4/h6,12H,3,7-9H2,1-2,4-5H3.
What are the key properties of [1-methoxy-3-(3-methylbut-2-enoxy)propan-2-yl] 2-methylprop-2-enoate?
[1-methoxy-3-(3-methylbut-2-enoxy)propan-2-yl] 2-methylprop-2-enoate has a molecular weight of 242.31 g/mol, XLogP of 2.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methoxy-3-(3-methylbut-2-enoxy)propan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 164835881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).