[5-[2-(2-formyloxyacetyl)oxypropan-2-yl]-2-methylcyclohex-2-en-1-yl] 2-formyloxyacetate

C16H22O8 — CID 58319893

IUPAC[5-[2-(2-formyloxyacetyl)oxypropan-2-yl]-2-methylcyclohex-2-en-1-yl] 2-formyloxyacetate
SMILESCC1=CCC(C(C)(C)OC(=O)COC=O)CC1OC(=O)COC=O
InChIInChI=1S/C16H22O8/c1-11-4-5-12(6-13(11)23-14(19)7-21-9-17)16(2,3)24-15(20)8-22-10-18/h4,9-10,12-13H,5-8H2,1-3H3
InChIKeyYBTMHAMCMOVANO-UHFFFAOYSA-N
MW342.34 g/mol
LogP0.92
Rot. Bonds9

About [5-[2-(2-formyloxyacetyl)oxypropan-2-yl]-2-methylcyclohex-2-en-1-yl] 2-formyloxyacetate

[5-[2-(2-formyloxyacetyl)oxypropan-2-yl]-2-methylcyclohex-2-en-1-yl] 2-formyloxyacetate (PubChem CID 58319893) has the molecular formula C16H22O8 and a molecular weight of 342.34 g/mol. Its IUPAC name is [5-[2-(2-formyloxyacetyl)oxypropan-2-yl]-2-methylcyclohex-2-en-1-yl] 2-formyloxyacetate.

Molecular Properties

Compound Name[5-[2-(2-formyloxyacetyl)oxypropan-2-yl]-2-methylcyclohex-2-en-1-yl] 2-formyloxyacetate
PubChem CID58319893
Molecular FormulaC16H22O8
Molecular Weight342.34 g/mol
Exact Mass342.13
IUPAC Name[5-[2-(2-formyloxyacetyl)oxypropan-2-yl]-2-methylcyclohex-2-en-1-yl] 2-formyloxyacetate
SMILESCC1=CCC(C(C)(C)OC(=O)COC=O)CC1OC(=O)COC=O
InChIInChI=1S/C16H22O8/c1-11-4-5-12(6-13(11)23-14(19)7-21-9-17)16(2,3)24-15(20)8-22-10-18/h4,9-10,12-13H,5-8H2,1-3H3
InChIKeyYBTMHAMCMOVANO-UHFFFAOYSA-N
XLogP0.92
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[2-(2-formyloxyacetyl)oxypropan-2-yl]-2-methylcyclohex-2-en-1-yl] 2-formyloxyacetate?
The IUPAC name of [5-[2-(2-formyloxyacetyl)oxypropan-2-yl]-2-methylcyclohex-2-en-1-yl] 2-formyloxyacetate (CID 58319893) is [5-[2-(2-formyloxyacetyl)oxypropan-2-yl]-2-methylcyclohex-2-en-1-yl] 2-formyloxyacetate.
What is the SMILES notation for [5-[2-(2-formyloxyacetyl)oxypropan-2-yl]-2-methylcyclohex-2-en-1-yl] 2-formyloxyacetate?
The canonical SMILES for [5-[2-(2-formyloxyacetyl)oxypropan-2-yl]-2-methylcyclohex-2-en-1-yl] 2-formyloxyacetate is CC1=CCC(C(C)(C)OC(=O)COC=O)CC1OC(=O)COC=O.
What is the InChIKey of [5-[2-(2-formyloxyacetyl)oxypropan-2-yl]-2-methylcyclohex-2-en-1-yl] 2-formyloxyacetate?
The InChIKey is YBTMHAMCMOVANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O8/c1-11-4-5-12(6-13(11)23-14(19)7-21-9-17)16(2,3)24-15(20)8-22-10-18/h4,9-10,12-13H,5-8H2,1-3H3.
What are the key properties of [5-[2-(2-formyloxyacetyl)oxypropan-2-yl]-2-methylcyclohex-2-en-1-yl] 2-formyloxyacetate?
[5-[2-(2-formyloxyacetyl)oxypropan-2-yl]-2-methylcyclohex-2-en-1-yl] 2-formyloxyacetate has a molecular weight of 342.34 g/mol, XLogP of 0.92, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(2-formyloxyacetyl)oxypropan-2-yl]-2-methylcyclohex-2-en-1-yl] 2-formyloxyacetate is sourced from PubChem (CID 58319893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).