[1-formyl-2,2-di(propanoyloxy)cycloheptyl] propanoate

C17H26O7 — CID 173250215

IUPAC[1-formyl-2,2-di(propanoyloxy)cycloheptyl] propanoate
SMILESCCC(=O)OC1(C=O)CCCCCC1(OC(=O)CC)OC(=O)CC
InChIInChI=1S/C17H26O7/c1-4-13(19)22-16(12-18)10-8-7-9-11-17(16,23-14(20)5-2)24-15(21)6-3/h12H,4-11H2,1-3H3
InChIKeyJERWSJIVTHZISI-UHFFFAOYSA-N
MW342.39 g/mol
LogP2.44
Rot. Bonds7

About [1-formyl-2,2-di(propanoyloxy)cycloheptyl] propanoate

[1-formyl-2,2-di(propanoyloxy)cycloheptyl] propanoate (PubChem CID 173250215) has the molecular formula C17H26O7 and a molecular weight of 342.39 g/mol. Its IUPAC name is [1-formyl-2,2-di(propanoyloxy)cycloheptyl] propanoate.

Molecular Properties

Compound Name[1-formyl-2,2-di(propanoyloxy)cycloheptyl] propanoate
PubChem CID173250215
Molecular FormulaC17H26O7
Molecular Weight342.39 g/mol
Exact Mass342.17
IUPAC Name[1-formyl-2,2-di(propanoyloxy)cycloheptyl] propanoate
SMILESCCC(=O)OC1(C=O)CCCCCC1(OC(=O)CC)OC(=O)CC
InChIInChI=1S/C17H26O7/c1-4-13(19)22-16(12-18)10-8-7-9-11-17(16,23-14(20)5-2)24-15(21)6-3/h12H,4-11H2,1-3H3
InChIKeyJERWSJIVTHZISI-UHFFFAOYSA-N
XLogP2.44
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-formyl-2,2-di(propanoyloxy)cycloheptyl] propanoate?
The IUPAC name of [1-formyl-2,2-di(propanoyloxy)cycloheptyl] propanoate (CID 173250215) is [1-formyl-2,2-di(propanoyloxy)cycloheptyl] propanoate.
What is the SMILES notation for [1-formyl-2,2-di(propanoyloxy)cycloheptyl] propanoate?
The canonical SMILES for [1-formyl-2,2-di(propanoyloxy)cycloheptyl] propanoate is CCC(=O)OC1(C=O)CCCCCC1(OC(=O)CC)OC(=O)CC.
What is the InChIKey of [1-formyl-2,2-di(propanoyloxy)cycloheptyl] propanoate?
The InChIKey is JERWSJIVTHZISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O7/c1-4-13(19)22-16(12-18)10-8-7-9-11-17(16,23-14(20)5-2)24-15(21)6-3/h12H,4-11H2,1-3H3.
What are the key properties of [1-formyl-2,2-di(propanoyloxy)cycloheptyl] propanoate?
[1-formyl-2,2-di(propanoyloxy)cycloheptyl] propanoate has a molecular weight of 342.39 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-formyl-2,2-di(propanoyloxy)cycloheptyl] propanoate is sourced from PubChem (CID 173250215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).