bis(1-methoxypropan-2-yl) (E)-but-2-enedioate

C12H20O6 — CID 19782902

IUPACbis(1-methoxypropan-2-yl) (E)-but-2-enedioate
SMILESCOCC(C)OC(=O)/C=C/C(=O)OC(C)COC
InChIInChI=1S/C12H20O6/c1-9(7-15-3)17-11(13)5-6-12(14)18-10(2)8-16-4/h5-6,9-10H,7-8H2,1-4H3/b6-5+
InChIKeyGVTGUOINIMHIRT-AATRIKPKSA-N
MW260.29 g/mol
LogP0.70
Rot. Bonds8

About bis(1-methoxypropan-2-yl) (E)-but-2-enedioate

bis(1-methoxypropan-2-yl) (E)-but-2-enedioate (PubChem CID 19782902) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is bis(1-methoxypropan-2-yl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(1-methoxypropan-2-yl) (E)-but-2-enedioate
PubChem CID19782902
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Namebis(1-methoxypropan-2-yl) (E)-but-2-enedioate
SMILESCOCC(C)OC(=O)/C=C/C(=O)OC(C)COC
InChIInChI=1S/C12H20O6/c1-9(7-15-3)17-11(13)5-6-12(14)18-10(2)8-16-4/h5-6,9-10H,7-8H2,1-4H3/b6-5+
InChIKeyGVTGUOINIMHIRT-AATRIKPKSA-N
XLogP0.70
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-ethyl 4-O-(1-methoxypropan-2-yl) (E)-but-2-enedioate
CID 102022486
1-methoxypropan-2-yl (E)-3-phenylprop-2-enoate
CID 175028652
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid
CID 6446969
3-[(E)-4-(1-carboxypropan-2-yloxy)-4-oxobut-2-enoyl]oxybutanoic acid
CID 175499750
methoxyethane;1-methoxypropan-2-yl acetate
CID 174926561
1-methoxypropan-2-yl 2-sulfanylpropanoate
CID 91488591
4-O-(1-iodopropan-2-yl) 1-O-propan-2-yl (Z)-but-2-enedioate
CID 174154485
[(2R)-1-[(2S)-1-methoxypropan-2-yl]oxypropan-2-yl] acetate
CID 95051084
1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate;1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl prop-2-enoate
CID 87968331
1-methoxypropan-2-yl (Z)-2,5-diaminohex-3-enoate
CID 154468834
butan-2-yl 3-methoxyprop-2-enoate
CID 74018995
bis[1-(1-methoxypropan-2-yloxy)propan-2-yl] propanedioate
CID 131978337

Frequently Asked Questions

What is the IUPAC name of bis(1-methoxypropan-2-yl) (E)-but-2-enedioate?
The IUPAC name of bis(1-methoxypropan-2-yl) (E)-but-2-enedioate (CID 19782902) is bis(1-methoxypropan-2-yl) (E)-but-2-enedioate.
What is the SMILES notation for bis(1-methoxypropan-2-yl) (E)-but-2-enedioate?
The canonical SMILES for bis(1-methoxypropan-2-yl) (E)-but-2-enedioate is COCC(C)OC(=O)/C=C/C(=O)OC(C)COC.
What is the InChIKey of bis(1-methoxypropan-2-yl) (E)-but-2-enedioate?
The InChIKey is GVTGUOINIMHIRT-AATRIKPKSA-N. The full InChI is InChI=1S/C12H20O6/c1-9(7-15-3)17-11(13)5-6-12(14)18-10(2)8-16-4/h5-6,9-10H,7-8H2,1-4H3/b6-5+.
What are the key properties of bis(1-methoxypropan-2-yl) (E)-but-2-enedioate?
bis(1-methoxypropan-2-yl) (E)-but-2-enedioate has a molecular weight of 260.29 g/mol, XLogP of 0.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methoxypropan-2-yl) (E)-but-2-enedioate is sourced from PubChem (CID 19782902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).