1-O-methyl 4-O-(1-propoxyethyl) but-2-enedioate

C10H16O5 — CID 54282781

IUPAC1-O-methyl 4-O-(1-propoxyethyl) but-2-enedioate
SMILESCCCOC(C)OC(=O)C=CC(=O)OC
InChIInChI=1S/C10H16O5/c1-4-7-14-8(2)15-10(12)6-5-9(11)13-3/h5-6,8H,4,7H2,1-3H3
InChIKeyRRYWDCIRHKHLNF-UHFFFAOYSA-N
MW216.23 g/mol
LogP1.03
Rot. Bonds6

About 1-O-methyl 4-O-(1-propoxyethyl) but-2-enedioate

1-O-methyl 4-O-(1-propoxyethyl) but-2-enedioate (PubChem CID 54282781) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is 1-O-methyl 4-O-(1-propoxyethyl) but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-(1-propoxyethyl) but-2-enedioate
PubChem CID54282781
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name1-O-methyl 4-O-(1-propoxyethyl) but-2-enedioate
SMILESCCCOC(C)OC(=O)C=CC(=O)OC
InChIInChI=1S/C10H16O5/c1-4-7-14-8(2)15-10(12)6-5-9(11)13-3/h5-6,8H,4,7H2,1-3H3
InChIKeyRRYWDCIRHKHLNF-UHFFFAOYSA-N
XLogP1.03
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 ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-O-(1-ethoxycarbonyloxyethyl) 1-O-methyl but-2-enedioate
CID 72529787
butane;dipropan-2-yl (E)-but-2-enedioate
CID 90185025
CID 160615105
CID 160615105
bis(1-methoxypropan-2-yl) (E)-but-2-enedioate
CID 19782902
methyl (E,4S)-4-(2-hydroxyethoxy)hex-2-enoate
CID 100950695
1-O-methyl 4-O-[1-oxo-1-tri(propan-2-yl)silyloxypentan-2-yl] (Z)-but-2-enedioate
CID 87706788
1-O-[2-[dimethyl(trimethylsilyloxy)silyl]-2-propoxyethyl] 4-O-propan-2-yl but-2-enedioate
CID 173346870
methyl (E)-5-methyl-4-oxohex-2-enoate
CID 11084121
2-[2-(4-methoxy-4-oxobut-2-enoyl)oxypropanoylamino]acetic acid
CID 173000955
4-O-pentan-3-yl 1-O-propyl (E)-but-2-enedioate
CID 91717412
methyl (E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoate
CID 82552294
4-O-but-3-yn-2-yl 1-O-propyl (E)-but-2-enedioate
CID 91717260

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-(1-propoxyethyl) but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-(1-propoxyethyl) but-2-enedioate (CID 54282781) is 1-O-methyl 4-O-(1-propoxyethyl) but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-(1-propoxyethyl) but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-(1-propoxyethyl) but-2-enedioate is CCCOC(C)OC(=O)C=CC(=O)OC.
What is the InChIKey of 1-O-methyl 4-O-(1-propoxyethyl) but-2-enedioate?
The InChIKey is RRYWDCIRHKHLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-4-7-14-8(2)15-10(12)6-5-9(11)13-3/h5-6,8H,4,7H2,1-3H3.
What are the key properties of 1-O-methyl 4-O-(1-propoxyethyl) but-2-enedioate?
1-O-methyl 4-O-(1-propoxyethyl) but-2-enedioate has a molecular weight of 216.23 g/mol, XLogP of 1.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-(1-propoxyethyl) but-2-enedioate is sourced from PubChem (CID 54282781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).