1-O-ethyl 4-O-(1-methoxypropan-2-yl) (E)-but-2-enedioate

C10H16O5 — CID 102022486

IUPAC1-O-ethyl 4-O-(1-methoxypropan-2-yl) (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OC(C)COC
InChIInChI=1S/C10H16O5/c1-4-14-9(11)5-6-10(12)15-8(2)7-13-3/h5-6,8H,4,7H2,1-3H3/b6-5+
InChIKeyCOGQPAHUOBGIKJ-AATRIKPKSA-N
MW216.23 g/mol
LogP0.68
Rot. Bonds6

About 1-O-ethyl 4-O-(1-methoxypropan-2-yl) (E)-but-2-enedioate

1-O-ethyl 4-O-(1-methoxypropan-2-yl) (E)-but-2-enedioate (PubChem CID 102022486) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is 1-O-ethyl 4-O-(1-methoxypropan-2-yl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-(1-methoxypropan-2-yl) (E)-but-2-enedioate
PubChem CID102022486
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name1-O-ethyl 4-O-(1-methoxypropan-2-yl) (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OC(C)COC
InChIInChI=1S/C10H16O5/c1-4-14-9(11)5-6-10(12)15-8(2)7-13-3/h5-6,8H,4,7H2,1-3H3/b6-5+
InChIKeyCOGQPAHUOBGIKJ-AATRIKPKSA-N
XLogP0.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.68
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

bis(1-methoxypropan-2-yl) (E)-but-2-enedioate
CID 19782902
bis(4-ethoxy-4-oxobutan-2-yl) (E)-but-2-enedioate
CID 162441217
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
1-O-ethyl 4-O-octan-2-yl (E)-but-2-enedioate
CID 91713024
2-bromopropane;diethyl but-2-enedioate
CID 158645585
4-O-[(2R)-1-amino-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
CID 7851687
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid
CID 6446969
4-O-but-3-en-2-yl 1-O-ethyl (Z)-but-2-enedioate
CID 141238011
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
methoxyethane;1-methoxypropan-2-yl acetate
CID 174926561
1-methoxypropan-2-yl 2-ethoxypropanoate
CID 88537715
(E)-4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobut-2-enoic acid
CID 150493944

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-(1-methoxypropan-2-yl) (E)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-(1-methoxypropan-2-yl) (E)-but-2-enedioate (CID 102022486) is 1-O-ethyl 4-O-(1-methoxypropan-2-yl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-(1-methoxypropan-2-yl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-(1-methoxypropan-2-yl) (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)OC(C)COC.
What is the InChIKey of 1-O-ethyl 4-O-(1-methoxypropan-2-yl) (E)-but-2-enedioate?
The InChIKey is COGQPAHUOBGIKJ-AATRIKPKSA-N. The full InChI is InChI=1S/C10H16O5/c1-4-14-9(11)5-6-10(12)15-8(2)7-13-3/h5-6,8H,4,7H2,1-3H3/b6-5+.
What are the key properties of 1-O-ethyl 4-O-(1-methoxypropan-2-yl) (E)-but-2-enedioate?
1-O-ethyl 4-O-(1-methoxypropan-2-yl) (E)-but-2-enedioate has a molecular weight of 216.23 g/mol, XLogP of 0.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-(1-methoxypropan-2-yl) (E)-but-2-enedioate is sourced from PubChem (CID 102022486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).