(1-butanoyloxy-2-methyl-3-oxoprop-2-enyl) butanoate

C12H18O5 — CID 141347321

IUPAC(1-butanoyloxy-2-methyl-3-oxoprop-2-enyl) butanoate
SMILESCCCC(=O)OC(OC(=O)CCC)C(C)=C=O
InChIInChI=1S/C12H18O5/c1-4-6-10(14)16-12(9(3)8-13)17-11(15)7-5-2/h12H,4-7H2,1-3H3
InChIKeyHEDDMCRXMIFGQG-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.78
Rot. Bonds7

About (1-butanoyloxy-2-methyl-3-oxoprop-2-enyl) butanoate

(1-butanoyloxy-2-methyl-3-oxoprop-2-enyl) butanoate (PubChem CID 141347321) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (1-butanoyloxy-2-methyl-3-oxoprop-2-enyl) butanoate.

Molecular Properties

Compound Name(1-butanoyloxy-2-methyl-3-oxoprop-2-enyl) butanoate
PubChem CID141347321
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(1-butanoyloxy-2-methyl-3-oxoprop-2-enyl) butanoate
SMILESCCCC(=O)OC(OC(=O)CCC)C(C)=C=O
InChIInChI=1S/C12H18O5/c1-4-6-10(14)16-12(9(3)8-13)17-11(15)7-5-2/h12H,4-7H2,1-3H3
InChIKeyHEDDMCRXMIFGQG-UHFFFAOYSA-N
XLogP1.78
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 ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

1-isocyanatoethyl butanoate
CID 87950357
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-butanoyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid
CID 153317777
1-bromoethyl butanoate
CID 21202083
CID 174077427
CID 174077427
(1-decanoyloxy-2-oxopropyl) decanoate
CID 87879463
2,5-dimethylhexan-3-yl butanoate
CID 166735096
1-aminopropyl butanoate
CID 174612990
[(2R)-1-oxopropan-2-yl] butanoate
CID 124506646
1,1,1-trifluoropropan-2-yl butanoate
CID 135290882
1-acetyloxybutan-2-yl butanoate;methane
CID 158977215
dibutanoyl butanedioate
CID 88643975
1-formyloxyethyl butanoate
CID 54235883

Frequently Asked Questions

What is the IUPAC name of (1-butanoyloxy-2-methyl-3-oxoprop-2-enyl) butanoate?
The IUPAC name of (1-butanoyloxy-2-methyl-3-oxoprop-2-enyl) butanoate (CID 141347321) is (1-butanoyloxy-2-methyl-3-oxoprop-2-enyl) butanoate.
What is the SMILES notation for (1-butanoyloxy-2-methyl-3-oxoprop-2-enyl) butanoate?
The canonical SMILES for (1-butanoyloxy-2-methyl-3-oxoprop-2-enyl) butanoate is CCCC(=O)OC(OC(=O)CCC)C(C)=C=O.
What is the InChIKey of (1-butanoyloxy-2-methyl-3-oxoprop-2-enyl) butanoate?
The InChIKey is HEDDMCRXMIFGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-4-6-10(14)16-12(9(3)8-13)17-11(15)7-5-2/h12H,4-7H2,1-3H3.
What are the key properties of (1-butanoyloxy-2-methyl-3-oxoprop-2-enyl) butanoate?
(1-butanoyloxy-2-methyl-3-oxoprop-2-enyl) butanoate has a molecular weight of 242.27 g/mol, XLogP of 1.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butanoyloxy-2-methyl-3-oxoprop-2-enyl) butanoate is sourced from PubChem (CID 141347321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).