3-[(E)-but-2-enoyl]oxybutan-2-yl (E)-but-2-enoate

C12H18O4 — CID 101312230

IUPAC3-[(E)-but-2-enoyl]oxybutan-2-yl (E)-but-2-enoate
SMILESC/C=C/C(=O)OC(C)C(C)OC(=O)/C=C/C
InChIInChI=1S/C12H18O4/c1-5-7-11(13)15-9(3)10(4)16-12(14)8-6-2/h5-10H,1-4H3/b7-5+,8-6+
InChIKeyKRNQCHKUUITBAX-KQQUZDAGSA-N
MW226.27 g/mol
LogP2.00
Rot. Bonds5

About 3-[(E)-but-2-enoyl]oxybutan-2-yl (E)-but-2-enoate

3-[(E)-but-2-enoyl]oxybutan-2-yl (E)-but-2-enoate (PubChem CID 101312230) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 3-[(E)-but-2-enoyl]oxybutan-2-yl (E)-but-2-enoate.

Molecular Properties

Compound Name3-[(E)-but-2-enoyl]oxybutan-2-yl (E)-but-2-enoate
PubChem CID101312230
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name3-[(E)-but-2-enoyl]oxybutan-2-yl (E)-but-2-enoate
SMILESC/C=C/C(=O)OC(C)C(C)OC(=O)/C=C/C
InChIInChI=1S/C12H18O4/c1-5-7-11(13)15-9(3)10(4)16-12(14)8-6-2/h5-10H,1-4H3/b7-5+,8-6+
InChIKeyKRNQCHKUUITBAX-KQQUZDAGSA-N
XLogP2.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methylpentan-2-yl but-2-enoate
CID 86762558
1-sulfanylethyl but-2-enoate
CID 173263515
[(E)-pent-3-en-2-yl] (E)-but-2-enoate
CID 14910863
1,1,1-trifluoropropan-2-yl but-2-enoate
CID 174544413
1,3-dihydroxypropan-2-yl but-2-enoate
CID 151832550
1-but-2-enoyloxy-2-hydroxypropane-1-sulfonic acid
CID 140981777
1-(2-methylprop-2-enoyloxy)ethyl but-2-enoate
CID 173400140
(E)-4-(3-methylbutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88603317
3-methylbutan-2-yl (E)-4-oxopent-2-enoate
CID 122695142
3,3-dimethylhexan-2-yl (E)-but-2-enoate
CID 129033524
1-but-2-enoyloxyethyl-diethyl-(2-hydroxypropyl)azanium bromide
CID 141499150
3-methylbutyl (Z)-but-2-enoate
CID 93481892

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-2-enoyl]oxybutan-2-yl (E)-but-2-enoate?
The IUPAC name of 3-[(E)-but-2-enoyl]oxybutan-2-yl (E)-but-2-enoate (CID 101312230) is 3-[(E)-but-2-enoyl]oxybutan-2-yl (E)-but-2-enoate.
What is the SMILES notation for 3-[(E)-but-2-enoyl]oxybutan-2-yl (E)-but-2-enoate?
The canonical SMILES for 3-[(E)-but-2-enoyl]oxybutan-2-yl (E)-but-2-enoate is C/C=C/C(=O)OC(C)C(C)OC(=O)/C=C/C.
What is the InChIKey of 3-[(E)-but-2-enoyl]oxybutan-2-yl (E)-but-2-enoate?
The InChIKey is KRNQCHKUUITBAX-KQQUZDAGSA-N. The full InChI is InChI=1S/C12H18O4/c1-5-7-11(13)15-9(3)10(4)16-12(14)8-6-2/h5-10H,1-4H3/b7-5+,8-6+.
What are the key properties of 3-[(E)-but-2-enoyl]oxybutan-2-yl (E)-but-2-enoate?
3-[(E)-but-2-enoyl]oxybutan-2-yl (E)-but-2-enoate has a molecular weight of 226.27 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-enoyl]oxybutan-2-yl (E)-but-2-enoate is sourced from PubChem (CID 101312230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).