cyclohexanecarbaldehyde;cyclohexanone;methoxymethylidenecyclohexane

C21H36O3 — CID 160501729

IUPACcyclohexanecarbaldehyde;cyclohexanone;methoxymethylidenecyclohexane
SMILESCOC=C1CCCCC1.O=C1CCCCC1.O=CC1CCCCC1
InChIInChI=1S/C8H14O.C7H12O.C6H10O/c1-9-7-8-5-3-2-4-6-8;8-6-7-4-2-1-3-5-7;7-6-4-2-1-3-5-6/h7H,2-6H2,1H3;6-7H,1-5H2;1-5H2
InChIKeyQRWHNEXAHYKKCV-UHFFFAOYSA-N
MW336.52 g/mol
LogP5.77
Rot. Bonds2

About cyclohexanecarbaldehyde;cyclohexanone;methoxymethylidenecyclohexane

cyclohexanecarbaldehyde;cyclohexanone;methoxymethylidenecyclohexane (PubChem CID 160501729) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is cyclohexanecarbaldehyde;cyclohexanone;methoxymethylidenecyclohexane.

Molecular Properties

Compound Namecyclohexanecarbaldehyde;cyclohexanone;methoxymethylidenecyclohexane
PubChem CID160501729
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Namecyclohexanecarbaldehyde;cyclohexanone;methoxymethylidenecyclohexane
SMILESCOC=C1CCCCC1.O=C1CCCCC1.O=CC1CCCCC1
InChIInChI=1S/C8H14O.C7H12O.C6H10O/c1-9-7-8-5-3-2-4-6-8;8-6-7-4-2-1-3-5-7;7-6-4-2-1-3-5-6/h7H,2-6H2,1H3;6-7H,1-5H2;1-5H2
InChIKeyQRWHNEXAHYKKCV-UHFFFAOYSA-N
XLogP5.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexanecarbaldehyde;cyclohexanone;methoxymethylidenecyclohexane?
The IUPAC name of cyclohexanecarbaldehyde;cyclohexanone;methoxymethylidenecyclohexane (CID 160501729) is cyclohexanecarbaldehyde;cyclohexanone;methoxymethylidenecyclohexane.
What is the SMILES notation for cyclohexanecarbaldehyde;cyclohexanone;methoxymethylidenecyclohexane?
The canonical SMILES for cyclohexanecarbaldehyde;cyclohexanone;methoxymethylidenecyclohexane is COC=C1CCCCC1.O=C1CCCCC1.O=CC1CCCCC1.
What is the InChIKey of cyclohexanecarbaldehyde;cyclohexanone;methoxymethylidenecyclohexane?
The InChIKey is QRWHNEXAHYKKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O.C7H12O.C6H10O/c1-9-7-8-5-3-2-4-6-8;8-6-7-4-2-1-3-5-7;7-6-4-2-1-3-5-6/h7H,2-6H2,1H3;6-7H,1-5H2;1-5H2.
What are the key properties of cyclohexanecarbaldehyde;cyclohexanone;methoxymethylidenecyclohexane?
cyclohexanecarbaldehyde;cyclohexanone;methoxymethylidenecyclohexane has a molecular weight of 336.52 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanecarbaldehyde;cyclohexanone;methoxymethylidenecyclohexane is sourced from PubChem (CID 160501729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).