6-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde

C13H21NO — CID 174376058

IUPAC6-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde
SMILESCC1(C)C=CC(C=O)C(CN2CCC2)C1
InChIInChI=1S/C13H21NO/c1-13(2)5-4-11(10-15)12(8-13)9-14-6-3-7-14/h4-5,10-12H,3,6-9H2,1-2H3
InChIKeyLOYJAFLNXSGZCE-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.11
Rot. Bonds3

About 6-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde

6-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde (PubChem CID 174376058) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 6-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde.

Molecular Properties

Compound Name6-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde
PubChem CID174376058
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name6-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde
SMILESCC1(C)C=CC(C=O)C(CN2CCC2)C1
InChIInChI=1S/C13H21NO/c1-13(2)5-4-11(10-15)12(8-13)9-14-6-3-7-14/h4-5,10-12H,3,6-9H2,1-2H3
InChIKeyLOYJAFLNXSGZCE-UHFFFAOYSA-N
XLogP2.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde?
The IUPAC name of 6-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde (CID 174376058) is 6-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde.
What is the SMILES notation for 6-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde?
The canonical SMILES for 6-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde is CC1(C)C=CC(C=O)C(CN2CCC2)C1.
What is the InChIKey of 6-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde?
The InChIKey is LOYJAFLNXSGZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-13(2)5-4-11(10-15)12(8-13)9-14-6-3-7-14/h4-5,10-12H,3,6-9H2,1-2H3.
What are the key properties of 6-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde?
6-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde has a molecular weight of 207.32 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-1-ylmethyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde is sourced from PubChem (CID 174376058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).