4-but-2-enoyloxybutan-2-yl 3-oxobutanoate

C12H18O5 — CID 174769698

IUPAC4-but-2-enoyloxybutan-2-yl 3-oxobutanoate
SMILESCC=CC(=O)OCCC(C)OC(=O)CC(C)=O
InChIInChI=1S/C12H18O5/c1-4-5-11(14)16-7-6-10(3)17-12(15)8-9(2)13/h4-5,10H,6-8H2,1-3H3
InChIKeyBWLZBFLCBAPNFE-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.41
Rot. Bonds7

About 4-but-2-enoyloxybutan-2-yl 3-oxobutanoate

4-but-2-enoyloxybutan-2-yl 3-oxobutanoate (PubChem CID 174769698) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 4-but-2-enoyloxybutan-2-yl 3-oxobutanoate.

Molecular Properties

Compound Name4-but-2-enoyloxybutan-2-yl 3-oxobutanoate
PubChem CID174769698
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name4-but-2-enoyloxybutan-2-yl 3-oxobutanoate
SMILESCC=CC(=O)OCCC(C)OC(=O)CC(C)=O
InChIInChI=1S/C12H18O5/c1-4-5-11(14)16-7-6-10(3)17-12(15)8-9(2)13/h4-5,10H,6-8H2,1-3H3
InChIKeyBWLZBFLCBAPNFE-UHFFFAOYSA-N
XLogP1.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methylbutyl (Z)-but-2-enoate
CID 93481892
3-[(E)-but-2-enoyl]oxypropyl 3-oxobutanoate
CID 21253649
4-but-2-enoyloxybutan-2-yl sulfite
CID 174948487
[(E)-but-2-enoyl] 3-oxobutanoate
CID 87605905
3-[(E)-3-(4-methylpiperazin-1-yl)prop-2-enoyl]oxybutyl (E)-but-2-enoate
CID 176880473
1-[(E)-but-2-enoyl]oxyprop-2-enyl 3-oxobutanoate
CID 87440627
3-[(E)-3-[4-hydroxybutyl(methyl)amino]prop-2-enoyl]oxybutyl (E)-but-2-enoate
CID 176880471
4-hydroxypentyl (E)-but-2-enoate
CID 88654107
methyl (3R)-3-[(3R)-3-(3-oxobutanoyloxy)butanoyl]oxybutanoate
CID 58092548
tris(propan-2-ol);2-prop-2-enoyloxyethyl 3-oxobutanoate
CID 172821251
2-[(E)-but-2-enoyl]oxyethyl (E)-but-2-enoate;ethane-1,2-diol
CID 87089825
3-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162118365

Frequently Asked Questions

What is the IUPAC name of 4-but-2-enoyloxybutan-2-yl 3-oxobutanoate?
The IUPAC name of 4-but-2-enoyloxybutan-2-yl 3-oxobutanoate (CID 174769698) is 4-but-2-enoyloxybutan-2-yl 3-oxobutanoate.
What is the SMILES notation for 4-but-2-enoyloxybutan-2-yl 3-oxobutanoate?
The canonical SMILES for 4-but-2-enoyloxybutan-2-yl 3-oxobutanoate is CC=CC(=O)OCCC(C)OC(=O)CC(C)=O.
What is the InChIKey of 4-but-2-enoyloxybutan-2-yl 3-oxobutanoate?
The InChIKey is BWLZBFLCBAPNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-4-5-11(14)16-7-6-10(3)17-12(15)8-9(2)13/h4-5,10H,6-8H2,1-3H3.
What are the key properties of 4-but-2-enoyloxybutan-2-yl 3-oxobutanoate?
4-but-2-enoyloxybutan-2-yl 3-oxobutanoate has a molecular weight of 242.27 g/mol, XLogP of 1.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-enoyloxybutan-2-yl 3-oxobutanoate is sourced from PubChem (CID 174769698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).