1,4,7,10,13,16-hexaoxacyclooctadecane-2-carbaldehyde

C13H24O7 — CID 12718346

IUPAC1,4,7,10,13,16-hexaoxacyclooctadecane-2-carbaldehyde
SMILESO=CC1COCCOCCOCCOCCOCCO1
InChIInChI=1S/C13H24O7/c14-11-13-12-19-8-7-17-4-3-15-1-2-16-5-6-18-9-10-20-13/h11,13H,1-10,12H2
InChIKeyXJSOOODMUXMRFD-UHFFFAOYSA-N
MW292.33 g/mol
LogP-0.33
Rot. Bonds1

About 1,4,7,10,13,16-hexaoxacyclooctadecane-2-carbaldehyde

1,4,7,10,13,16-hexaoxacyclooctadecane-2-carbaldehyde (PubChem CID 12718346) has the molecular formula C13H24O7 and a molecular weight of 292.33 g/mol. Its IUPAC name is 1,4,7,10,13,16-hexaoxacyclooctadecane-2-carbaldehyde.

Molecular Properties

Compound Name1,4,7,10,13,16-hexaoxacyclooctadecane-2-carbaldehyde
PubChem CID12718346
Molecular FormulaC13H24O7
Molecular Weight292.33 g/mol
Exact Mass292.15
IUPAC Name1,4,7,10,13,16-hexaoxacyclooctadecane-2-carbaldehyde
SMILESO=CC1COCCOCCOCCOCCOCCO1
InChIInChI=1S/C13H24O7/c14-11-13-12-19-8-7-17-4-3-15-1-2-16-5-6-18-9-10-20-13/h11,13H,1-10,12H2
InChIKeyXJSOOODMUXMRFD-UHFFFAOYSA-N
XLogP-0.33
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4,7,10,13,16-hexaoxacyclooctadecane-2-carbaldehyde?
The IUPAC name of 1,4,7,10,13,16-hexaoxacyclooctadecane-2-carbaldehyde (CID 12718346) is 1,4,7,10,13,16-hexaoxacyclooctadecane-2-carbaldehyde.
What is the SMILES notation for 1,4,7,10,13,16-hexaoxacyclooctadecane-2-carbaldehyde?
The canonical SMILES for 1,4,7,10,13,16-hexaoxacyclooctadecane-2-carbaldehyde is O=CC1COCCOCCOCCOCCOCCO1.
What is the InChIKey of 1,4,7,10,13,16-hexaoxacyclooctadecane-2-carbaldehyde?
The InChIKey is XJSOOODMUXMRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O7/c14-11-13-12-19-8-7-17-4-3-15-1-2-16-5-6-18-9-10-20-13/h11,13H,1-10,12H2.
What are the key properties of 1,4,7,10,13,16-hexaoxacyclooctadecane-2-carbaldehyde?
1,4,7,10,13,16-hexaoxacyclooctadecane-2-carbaldehyde has a molecular weight of 292.33 g/mol, XLogP of -0.33, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10,13,16-hexaoxacyclooctadecane-2-carbaldehyde is sourced from PubChem (CID 12718346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).