1-formyloxyethyl butanoate

C7H12O4 — CID 54235883

IUPAC1-formyloxyethyl butanoate
SMILESCCCC(=O)OC(C)OC=O
InChIInChI=1S/C7H12O4/c1-3-4-7(9)11-6(2)10-5-8/h5-6H,3-4H2,1-2H3
InChIKeyWQAZQWCYXFOZMZ-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.85
Rot. Bonds5

About 1-formyloxyethyl butanoate

1-formyloxyethyl butanoate (PubChem CID 54235883) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 1-formyloxyethyl butanoate.

Molecular Properties

Compound Name1-formyloxyethyl butanoate
PubChem CID54235883
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name1-formyloxyethyl butanoate
SMILESCCCC(=O)OC(C)OC=O
InChIInChI=1S/C7H12O4/c1-3-4-7(9)11-6(2)10-5-8/h5-6H,3-4H2,1-2H3
InChIKeyWQAZQWCYXFOZMZ-UHFFFAOYSA-N
XLogP0.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-formyloxyethyl octanoate
CID 174953888
[(2R)-1-oxopropan-2-yl] butanoate
CID 124506646
(3-methyl-1-oxobutan-2-yl) butanoate
CID 174975126
bis(1-ethenoxyethyl) butanedioate
CID 87645266
1-bromoethyl butanoate
CID 21202083
CID 174077427
CID 174077427
[(2Z)-2-ethylidene-1-hydroxypentyl] formate
CID 143018862
1,1,1-trifluoropropan-2-yl butanoate
CID 135290882
2,5-dimethylhexan-3-yl butanoate
CID 166735096
(4-ethyl-2-methylhexan-3-yl) butanoate
CID 88974306
1-(dimethylamino)propan-2-yl butanoate
CID 23423565
1-(dipropylamino)ethyl butanoate
CID 21484662

Frequently Asked Questions

What is the IUPAC name of 1-formyloxyethyl butanoate?
The IUPAC name of 1-formyloxyethyl butanoate (CID 54235883) is 1-formyloxyethyl butanoate.
What is the SMILES notation for 1-formyloxyethyl butanoate?
The canonical SMILES for 1-formyloxyethyl butanoate is CCCC(=O)OC(C)OC=O.
What is the InChIKey of 1-formyloxyethyl butanoate?
The InChIKey is WQAZQWCYXFOZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-3-4-7(9)11-6(2)10-5-8/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-formyloxyethyl butanoate?
1-formyloxyethyl butanoate has a molecular weight of 160.17 g/mol, XLogP of 0.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-formyloxyethyl butanoate is sourced from PubChem (CID 54235883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).