3-formyloxypropyl 2-oxobutanoate

C8H12O5 — CID 57154513

IUPAC3-formyloxypropyl 2-oxobutanoate
SMILESCCC(=O)C(=O)OCCCOC=O
InChIInChI=1S/C8H12O5/c1-2-7(10)8(11)13-5-3-4-12-6-9/h6H,2-5H2,1H3
InChIKeyQKPVXGGNQGALNP-UHFFFAOYSA-N
MW188.18 g/mol
LogP0.07
Rot. Bonds7

About 3-formyloxypropyl 2-oxobutanoate

3-formyloxypropyl 2-oxobutanoate (PubChem CID 57154513) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is 3-formyloxypropyl 2-oxobutanoate.

Molecular Properties

Compound Name3-formyloxypropyl 2-oxobutanoate
PubChem CID57154513
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name3-formyloxypropyl 2-oxobutanoate
SMILESCCC(=O)C(=O)OCCCOC=O
InChIInChI=1S/C8H12O5/c1-2-7(10)8(11)13-5-3-4-12-6-9/h6H,2-5H2,1H3
InChIKeyQKPVXGGNQGALNP-UHFFFAOYSA-N
XLogP0.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[2-[bis[3-(2-oxobutanoyloxy)propyl]amino]ethyl-[3-(2-oxobutanoyloxy)propyl]amino]propyl 2-oxobutanoate
CID 57156949
3-formyloxypropyl 2,2-dimethylbutanoate
CID 88578941
(4-amino-4-oxobutyl) formate
CID 22928633
5-formyloxypentyl acetate
CID 87520008
butyl 6-formyloxyhexanoate
CID 57230567
dibutyl 2,5-dioxohexanedioate
CID 90415648
2-methyl-6-(2-oxobutanoyloxy)hex-2-enoic acid
CID 56997764
methyl 4-formyloxybutanoate
CID 88643911
3-[[3-[bis[3-(2-oxobutanoyloxy)propyl]amino]-1,1,2,2,3,3-hexahydroxypropyl]-[3-(2-oxobutanoyloxy)propyl]amino]propyl 2-oxobutanoate
CID 57281890
hexadecyl 2-oxooctanoate
CID 145051782
9-formyloxynonyl octadec-9-enoate
CID 123242605
4-[5-(3-formyloxypropoxymethoxy)pentanoyloxy]butanoic acid
CID 59035262

Frequently Asked Questions

What is the IUPAC name of 3-formyloxypropyl 2-oxobutanoate?
The IUPAC name of 3-formyloxypropyl 2-oxobutanoate (CID 57154513) is 3-formyloxypropyl 2-oxobutanoate.
What is the SMILES notation for 3-formyloxypropyl 2-oxobutanoate?
The canonical SMILES for 3-formyloxypropyl 2-oxobutanoate is CCC(=O)C(=O)OCCCOC=O.
What is the InChIKey of 3-formyloxypropyl 2-oxobutanoate?
The InChIKey is QKPVXGGNQGALNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-2-7(10)8(11)13-5-3-4-12-6-9/h6H,2-5H2,1H3.
What are the key properties of 3-formyloxypropyl 2-oxobutanoate?
3-formyloxypropyl 2-oxobutanoate has a molecular weight of 188.18 g/mol, XLogP of 0.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyloxypropyl 2-oxobutanoate is sourced from PubChem (CID 57154513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).