1-formyloxybutyl formate

C6H10O4 — CID 54492445

IUPAC1-formyloxybutyl formate
SMILESCCCC(OC=O)OC=O
InChIInChI=1S/C6H10O4/c1-2-3-6(9-4-7)10-5-8/h4-6H,2-3H2,1H3
InChIKeyXWRKKSMLONOKAH-UHFFFAOYSA-N
MW146.14 g/mol
LogP0.46
Rot. Bonds6

About 1-formyloxybutyl formate

1-formyloxybutyl formate (PubChem CID 54492445) has the molecular formula C6H10O4 and a molecular weight of 146.14 g/mol. Its IUPAC name is 1-formyloxybutyl formate.

Molecular Properties

Compound Name1-formyloxybutyl formate
PubChem CID54492445
Molecular FormulaC6H10O4
Molecular Weight146.14 g/mol
Exact Mass146.06
IUPAC Name1-formyloxybutyl formate
SMILESCCCC(OC=O)OC=O
InChIInChI=1S/C6H10O4/c1-2-3-6(9-4-7)10-5-8/h4-6H,2-3H2,1H3
InChIKeyXWRKKSMLONOKAH-UHFFFAOYSA-N
XLogP0.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 50.46
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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Frequently Asked Questions

What is the IUPAC name of 1-formyloxybutyl formate?
The IUPAC name of 1-formyloxybutyl formate (CID 54492445) is 1-formyloxybutyl formate.
What is the SMILES notation for 1-formyloxybutyl formate?
The canonical SMILES for 1-formyloxybutyl formate is CCCC(OC=O)OC=O.
What is the InChIKey of 1-formyloxybutyl formate?
The InChIKey is XWRKKSMLONOKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4/c1-2-3-6(9-4-7)10-5-8/h4-6H,2-3H2,1H3.
What are the key properties of 1-formyloxybutyl formate?
1-formyloxybutyl formate has a molecular weight of 146.14 g/mol, XLogP of 0.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-formyloxybutyl formate is sourced from PubChem (CID 54492445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).