cyclohexanecarbaldehyde;formaldehyde;hexane;hydroperoxymethane;octane

C23H50O4 — CID 142384016

IUPACcyclohexanecarbaldehyde;formaldehyde;hexane;hydroperoxymethane;octane
SMILESC=O.CCCCCC.CCCCCCCC.COO.O=CC1CCCCC1
InChIInChI=1S/C8H18.C7H12O.C6H14.CH4O2.CH2O/c1-3-5-7-8-6-4-2;8-6-7-4-2-1-3-5-7;1-3-5-6-4-2;1-3-2;1-2/h3-8H2,1-2H3;6-7H,1-5H2;3-6H2,1-2H3;2H,1H3;1H2
InChIKeyDAVCWOLXCSTGKI-UHFFFAOYSA-N
MW390.65 g/mol
LogP7.64
Rot. Bonds9

About cyclohexanecarbaldehyde;formaldehyde;hexane;hydroperoxymethane;octane

cyclohexanecarbaldehyde;formaldehyde;hexane;hydroperoxymethane;octane (PubChem CID 142384016) has the molecular formula C23H50O4 and a molecular weight of 390.65 g/mol. Its IUPAC name is cyclohexanecarbaldehyde;formaldehyde;hexane;hydroperoxymethane;octane.

Molecular Properties

Compound Namecyclohexanecarbaldehyde;formaldehyde;hexane;hydroperoxymethane;octane
PubChem CID142384016
Molecular FormulaC23H50O4
Molecular Weight390.65 g/mol
Exact Mass390.37
IUPAC Namecyclohexanecarbaldehyde;formaldehyde;hexane;hydroperoxymethane;octane
SMILESC=O.CCCCCC.CCCCCCCC.COO.O=CC1CCCCC1
InChIInChI=1S/C8H18.C7H12O.C6H14.CH4O2.CH2O/c1-3-5-7-8-6-4-2;8-6-7-4-2-1-3-5-7;1-3-5-6-4-2;1-3-2;1-2/h3-8H2,1-2H3;6-7H,1-5H2;3-6H2,1-2H3;2H,1H3;1H2
InChIKeyDAVCWOLXCSTGKI-UHFFFAOYSA-N
XLogP7.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.65
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexanecarbaldehyde;formaldehyde;hexane;hydroperoxymethane;octane?
The IUPAC name of cyclohexanecarbaldehyde;formaldehyde;hexane;hydroperoxymethane;octane (CID 142384016) is cyclohexanecarbaldehyde;formaldehyde;hexane;hydroperoxymethane;octane.
What is the SMILES notation for cyclohexanecarbaldehyde;formaldehyde;hexane;hydroperoxymethane;octane?
The canonical SMILES for cyclohexanecarbaldehyde;formaldehyde;hexane;hydroperoxymethane;octane is C=O.CCCCCC.CCCCCCCC.COO.O=CC1CCCCC1.
What is the InChIKey of cyclohexanecarbaldehyde;formaldehyde;hexane;hydroperoxymethane;octane?
The InChIKey is DAVCWOLXCSTGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18.C7H12O.C6H14.CH4O2.CH2O/c1-3-5-7-8-6-4-2;8-6-7-4-2-1-3-5-7;1-3-5-6-4-2;1-3-2;1-2/h3-8H2,1-2H3;6-7H,1-5H2;3-6H2,1-2H3;2H,1H3;1H2.
What are the key properties of cyclohexanecarbaldehyde;formaldehyde;hexane;hydroperoxymethane;octane?
cyclohexanecarbaldehyde;formaldehyde;hexane;hydroperoxymethane;octane has a molecular weight of 390.65 g/mol, XLogP of 7.64, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanecarbaldehyde;formaldehyde;hexane;hydroperoxymethane;octane is sourced from PubChem (CID 142384016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).