4-O-but-3-yn-2-yl 1-O-propyl (E)-but-2-enedioate

C11H14O4 — CID 91717260

IUPAC4-O-but-3-yn-2-yl 1-O-propyl (E)-but-2-enedioate
SMILESC#CC(C)OC(=O)/C=C/C(=O)OCCC
InChIInChI=1S/C11H14O4/c1-4-8-14-10(12)6-7-11(13)15-9(3)5-2/h2,6-7,9H,4,8H2,1,3H3/b7-6+
InChIKeyGOUHKBYLNQHWIS-VOTSOKGWSA-N
MW210.23 g/mol
LogP1.06
Rot. Bonds5

About 4-O-but-3-yn-2-yl 1-O-propyl (E)-but-2-enedioate

4-O-but-3-yn-2-yl 1-O-propyl (E)-but-2-enedioate (PubChem CID 91717260) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 4-O-but-3-yn-2-yl 1-O-propyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-but-3-yn-2-yl 1-O-propyl (E)-but-2-enedioate
PubChem CID91717260
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name4-O-but-3-yn-2-yl 1-O-propyl (E)-but-2-enedioate
SMILESC#CC(C)OC(=O)/C=C/C(=O)OCCC
InChIInChI=1S/C11H14O4/c1-4-8-14-10(12)6-7-11(13)15-9(3)5-2/h2,6-7,9H,4,8H2,1,3H3/b7-6+
InChIKeyGOUHKBYLNQHWIS-VOTSOKGWSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-pentan-3-yl 1-O-propyl (E)-but-2-enedioate
CID 91717412
1-O-pentyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709963
strontium bis((E)-4-oxo-4-propoxybut-2-enoate)
CID 11524184
1-O-propyl 4-O-silyl but-2-enedioate
CID 154277223
1-O-heptadecyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709848
1-O-octadecyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709849
1-O-decyl 4-O-propan-2-yl but-2-enedioate
CID 173393743
propyl 3-aminoprop-2-enoate
CID 154061664
4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-but-2-enedioate
CID 139903551
4-O-(3-methylbutan-2-yl) 1-O-octadecyl (E)-but-2-enedioate
CID 91695780
butane;dipropan-2-yl (E)-but-2-enedioate
CID 90185025
1-O-hexadecyl 4-O-(4-methylpentan-2-yl) (E)-but-2-enedioate
CID 91698671

Frequently Asked Questions

What is the IUPAC name of 4-O-but-3-yn-2-yl 1-O-propyl (E)-but-2-enedioate?
The IUPAC name of 4-O-but-3-yn-2-yl 1-O-propyl (E)-but-2-enedioate (CID 91717260) is 4-O-but-3-yn-2-yl 1-O-propyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-but-3-yn-2-yl 1-O-propyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-but-3-yn-2-yl 1-O-propyl (E)-but-2-enedioate is C#CC(C)OC(=O)/C=C/C(=O)OCCC.
What is the InChIKey of 4-O-but-3-yn-2-yl 1-O-propyl (E)-but-2-enedioate?
The InChIKey is GOUHKBYLNQHWIS-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H14O4/c1-4-8-14-10(12)6-7-11(13)15-9(3)5-2/h2,6-7,9H,4,8H2,1,3H3/b7-6+.
What are the key properties of 4-O-but-3-yn-2-yl 1-O-propyl (E)-but-2-enedioate?
4-O-but-3-yn-2-yl 1-O-propyl (E)-but-2-enedioate has a molecular weight of 210.23 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-but-3-yn-2-yl 1-O-propyl (E)-but-2-enedioate is sourced from PubChem (CID 91717260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).