(3-acetyloxy-2-formyloxypropyl) acetate

C8H12O6 — CID 23568328

IUPAC(3-acetyloxy-2-formyloxypropyl) acetate
SMILESCC(=O)OCC(COC(C)=O)OC=O
InChIInChI=1S/C8H12O6/c1-6(10)12-3-8(14-5-9)4-13-7(2)11/h5,8H,3-4H2,1-2H3
InChIKeyXICZQGCPISTXTA-UHFFFAOYSA-N
MW204.18 g/mol
LogP-0.35
Rot. Bonds6

About (3-acetyloxy-2-formyloxypropyl) acetate

(3-acetyloxy-2-formyloxypropyl) acetate (PubChem CID 23568328) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is (3-acetyloxy-2-formyloxypropyl) acetate.

Molecular Properties

Compound Name(3-acetyloxy-2-formyloxypropyl) acetate
PubChem CID23568328
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name(3-acetyloxy-2-formyloxypropyl) acetate
SMILESCC(=O)OCC(COC(C)=O)OC=O
InChIInChI=1S/C8H12O6/c1-6(10)12-3-8(14-5-9)4-13-7(2)11/h5,8H,3-4H2,1-2H3
InChIKeyXICZQGCPISTXTA-UHFFFAOYSA-N
XLogP-0.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2,3-diformyloxypropyl acetate
CID 14344247
[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate
CID 91758706
azane;2,3-diacetyloxypropyl acetate;hydrochloride
CID 173356168
[(2R)-3-(3-fluoro-N-methylanilino)-2-formyloxypropyl] acetate
CID 89271189
[(Z,2R,3S)-3-acetyloxy-5-bromo-2-formyloxypent-4-enyl] acetate
CID 102391789
2-methylbutyl acetate
CID 90958828
1,3-diacetyloxypropan-2-yl propanoate
CID 90139803
[(2R,3S,4S)-3,4-diacetyloxy-5-chloro-2-formyloxy-5-iodopentyl] acetate
CID 101139602
2-methylpropyl acetate;hydrate
CID 86585368
methane;2-methylbutyl acetate
CID 160631044
[3-acetyloxy-2-(1-acetyloxy-2-fluoroethoxy)propyl] acetate
CID 129214216
2-hydroxypropyl acetate;mercury
CID 174858394

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-2-formyloxypropyl) acetate?
The IUPAC name of (3-acetyloxy-2-formyloxypropyl) acetate (CID 23568328) is (3-acetyloxy-2-formyloxypropyl) acetate.
What is the SMILES notation for (3-acetyloxy-2-formyloxypropyl) acetate?
The canonical SMILES for (3-acetyloxy-2-formyloxypropyl) acetate is CC(=O)OCC(COC(C)=O)OC=O.
What is the InChIKey of (3-acetyloxy-2-formyloxypropyl) acetate?
The InChIKey is XICZQGCPISTXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O6/c1-6(10)12-3-8(14-5-9)4-13-7(2)11/h5,8H,3-4H2,1-2H3.
What are the key properties of (3-acetyloxy-2-formyloxypropyl) acetate?
(3-acetyloxy-2-formyloxypropyl) acetate has a molecular weight of 204.18 g/mol, XLogP of -0.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-2-formyloxypropyl) acetate is sourced from PubChem (CID 23568328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).