4-O-but-3-en-2-yl 1-O-ethyl (Z)-but-2-enedioate

C10H14O4 — CID 141238011

IUPAC4-O-but-3-en-2-yl 1-O-ethyl (Z)-but-2-enedioate
SMILESC=CC(C)OC(=O)/C=C\C(=O)OCC
InChIInChI=1S/C10H14O4/c1-4-8(3)14-10(12)7-6-9(11)13-5-2/h4,6-8H,1,5H2,2-3H3/b7-6-
InChIKeyQHVQRLSGVJJMDE-SREVYHEPSA-N
MW198.22 g/mol
LogP1.22
Rot. Bonds5

About 4-O-but-3-en-2-yl 1-O-ethyl (Z)-but-2-enedioate

4-O-but-3-en-2-yl 1-O-ethyl (Z)-but-2-enedioate (PubChem CID 141238011) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 4-O-but-3-en-2-yl 1-O-ethyl (Z)-but-2-enedioate.

Molecular Properties

Compound Name4-O-but-3-en-2-yl 1-O-ethyl (Z)-but-2-enedioate
PubChem CID141238011
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name4-O-but-3-en-2-yl 1-O-ethyl (Z)-but-2-enedioate
SMILESC=CC(C)OC(=O)/C=C\C(=O)OCC
InChIInChI=1S/C10H14O4/c1-4-8(3)14-10(12)7-6-9(11)13-5-2/h4,6-8H,1,5H2,2-3H3/b7-6-
InChIKeyQHVQRLSGVJJMDE-SREVYHEPSA-N
XLogP1.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

but-3-en-2-yl ethyl carbonate
CID 11137281
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
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
bis(prop-2-enyl) (E)-but-2-enedioate;diethyl (Z)-but-2-enedioate
CID 135146372
1-O-ethyl 4-O-(1-methoxypropan-2-yl) (E)-but-2-enedioate
CID 102022486
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
1-O-ethyl 4-O-ethyl (E)-but-2-enedioate
CID 123552962
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
ethyl (E)-3-[(3S,4R)-4-methylhexa-1,5-dien-3-yl]oxyprop-2-enoate
CID 102149648
1-O-ethyl 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
CID 46179455

Frequently Asked Questions

What is the IUPAC name of 4-O-but-3-en-2-yl 1-O-ethyl (Z)-but-2-enedioate?
The IUPAC name of 4-O-but-3-en-2-yl 1-O-ethyl (Z)-but-2-enedioate (CID 141238011) is 4-O-but-3-en-2-yl 1-O-ethyl (Z)-but-2-enedioate.
What is the SMILES notation for 4-O-but-3-en-2-yl 1-O-ethyl (Z)-but-2-enedioate?
The canonical SMILES for 4-O-but-3-en-2-yl 1-O-ethyl (Z)-but-2-enedioate is C=CC(C)OC(=O)/C=C\C(=O)OCC.
What is the InChIKey of 4-O-but-3-en-2-yl 1-O-ethyl (Z)-but-2-enedioate?
The InChIKey is QHVQRLSGVJJMDE-SREVYHEPSA-N. The full InChI is InChI=1S/C10H14O4/c1-4-8(3)14-10(12)7-6-9(11)13-5-2/h4,6-8H,1,5H2,2-3H3/b7-6-.
What are the key properties of 4-O-but-3-en-2-yl 1-O-ethyl (Z)-but-2-enedioate?
4-O-but-3-en-2-yl 1-O-ethyl (Z)-but-2-enedioate has a molecular weight of 198.22 g/mol, XLogP of 1.22, 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-en-2-yl 1-O-ethyl (Z)-but-2-enedioate is sourced from PubChem (CID 141238011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).