3-[(E)-but-2-enoyl]oxypropyl 3-oxobutanoate

C11H16O5 — CID 21253649

IUPAC3-[(E)-but-2-enoyl]oxypropyl 3-oxobutanoate
SMILESC/C=C/C(=O)OCCCOC(=O)CC(C)=O
InChIInChI=1S/C11H16O5/c1-3-5-10(13)15-6-4-7-16-11(14)8-9(2)12/h3,5H,4,6-8H2,1-2H3/b5-3+
InChIKeyQFTIBNJJTBAOPB-HWKANZROSA-N
MW228.24 g/mol
LogP1.02
Rot. Bonds7

About 3-[(E)-but-2-enoyl]oxypropyl 3-oxobutanoate

3-[(E)-but-2-enoyl]oxypropyl 3-oxobutanoate (PubChem CID 21253649) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is 3-[(E)-but-2-enoyl]oxypropyl 3-oxobutanoate.

Molecular Properties

Compound Name3-[(E)-but-2-enoyl]oxypropyl 3-oxobutanoate
PubChem CID21253649
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name3-[(E)-but-2-enoyl]oxypropyl 3-oxobutanoate
SMILESC/C=C/C(=O)OCCCOC(=O)CC(C)=O
InChIInChI=1S/C11H16O5/c1-3-5-10(13)15-6-4-7-16-11(14)8-9(2)12/h3,5H,4,6-8H2,1-2H3/b5-3+
InChIKeyQFTIBNJJTBAOPB-HWKANZROSA-N
XLogP1.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate
CID 174867872
4-but-2-enoyloxybutan-2-yl 3-oxobutanoate
CID 174769698
[(E)-but-2-enoyl] 3-oxobutanoate
CID 87605905
4-methylhex-4-enyl 3-oxobutanoate
CID 141218480
4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate
CID 19862823
5-(4-but-2-enoyloxybutoxy)-5-oxopentanoic acid
CID 160682470
pent-3-enyl 3-oxobutanoate
CID 54469402
dodecyl (E)-but-2-enoate
CID 5462914
3-chloropropyl 3-oxobutanoate
CID 10511540
3-but-2-enoyloxypropylphosphonous acid
CID 151118739
3-(dichloromethylsilyl)propyl but-2-enoate
CID 123765087
2-[(E)-but-2-enoyl]oxyethyl (E)-but-2-enoate;ethane-1,2-diol
CID 87089825

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-2-enoyl]oxypropyl 3-oxobutanoate?
The IUPAC name of 3-[(E)-but-2-enoyl]oxypropyl 3-oxobutanoate (CID 21253649) is 3-[(E)-but-2-enoyl]oxypropyl 3-oxobutanoate.
What is the SMILES notation for 3-[(E)-but-2-enoyl]oxypropyl 3-oxobutanoate?
The canonical SMILES for 3-[(E)-but-2-enoyl]oxypropyl 3-oxobutanoate is C/C=C/C(=O)OCCCOC(=O)CC(C)=O.
What is the InChIKey of 3-[(E)-but-2-enoyl]oxypropyl 3-oxobutanoate?
The InChIKey is QFTIBNJJTBAOPB-HWKANZROSA-N. The full InChI is InChI=1S/C11H16O5/c1-3-5-10(13)15-6-4-7-16-11(14)8-9(2)12/h3,5H,4,6-8H2,1-2H3/b5-3+.
What are the key properties of 3-[(E)-but-2-enoyl]oxypropyl 3-oxobutanoate?
3-[(E)-but-2-enoyl]oxypropyl 3-oxobutanoate has a molecular weight of 228.24 g/mol, XLogP of 1.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-enoyl]oxypropyl 3-oxobutanoate is sourced from PubChem (CID 21253649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).