4-hydroperoxycyclohexane-1-carbaldehyde

C7H12O3 — CID 145418949

IUPAC4-hydroperoxycyclohexane-1-carbaldehyde
SMILESO=CC1CCC(OO)CC1
InChIInChI=1S/C7H12O3/c8-5-6-1-3-7(10-9)4-2-6/h5-7,9H,1-4H2
InChIKeyKCZVPLGUYABKLP-UHFFFAOYSA-N
MW144.17 g/mol
LogP1.23
Rot. Bonds2

About 4-hydroperoxycyclohexane-1-carbaldehyde

4-hydroperoxycyclohexane-1-carbaldehyde (PubChem CID 145418949) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 4-hydroperoxycyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-hydroperoxycyclohexane-1-carbaldehyde
PubChem CID145418949
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name4-hydroperoxycyclohexane-1-carbaldehyde
SMILESO=CC1CCC(OO)CC1
InChIInChI=1S/C7H12O3/c8-5-6-1-3-7(10-9)4-2-6/h5-7,9H,1-4H2
InChIKeyKCZVPLGUYABKLP-UHFFFAOYSA-N
XLogP1.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 4-hydroperoxycyclohexane-1-carbaldehyde?
The IUPAC name of 4-hydroperoxycyclohexane-1-carbaldehyde (CID 145418949) is 4-hydroperoxycyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-hydroperoxycyclohexane-1-carbaldehyde?
The canonical SMILES for 4-hydroperoxycyclohexane-1-carbaldehyde is O=CC1CCC(OO)CC1.
What is the InChIKey of 4-hydroperoxycyclohexane-1-carbaldehyde?
The InChIKey is KCZVPLGUYABKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c8-5-6-1-3-7(10-9)4-2-6/h5-7,9H,1-4H2.
What are the key properties of 4-hydroperoxycyclohexane-1-carbaldehyde?
4-hydroperoxycyclohexane-1-carbaldehyde has a molecular weight of 144.17 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroperoxycyclohexane-1-carbaldehyde is sourced from PubChem (CID 145418949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).