4,4-dimethyl-6-methylidene-5-(pyrrolidin-1-ylmethyl)cyclohex-2-ene-1-carbaldehyde

C15H23NO — CID 174375464

IUPAC4,4-dimethyl-6-methylidene-5-(pyrrolidin-1-ylmethyl)cyclohex-2-ene-1-carbaldehyde
SMILESC=C1C(C=O)C=CC(C)(C)C1CN1CCCC1
InChIInChI=1S/C15H23NO/c1-12-13(11-17)6-7-15(2,3)14(12)10-16-8-4-5-9-16/h6-7,11,13-14H,1,4-5,8-10H2,2-3H3
InChIKeyQZSMXEDEBTYOLR-UHFFFAOYSA-N
MW233.35 g/mol
LogP2.67
Rot. Bonds3

About 4,4-dimethyl-6-methylidene-5-(pyrrolidin-1-ylmethyl)cyclohex-2-ene-1-carbaldehyde

4,4-dimethyl-6-methylidene-5-(pyrrolidin-1-ylmethyl)cyclohex-2-ene-1-carbaldehyde (PubChem CID 174375464) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is 4,4-dimethyl-6-methylidene-5-(pyrrolidin-1-ylmethyl)cyclohex-2-ene-1-carbaldehyde.

Molecular Properties

Compound Name4,4-dimethyl-6-methylidene-5-(pyrrolidin-1-ylmethyl)cyclohex-2-ene-1-carbaldehyde
PubChem CID174375464
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC Name4,4-dimethyl-6-methylidene-5-(pyrrolidin-1-ylmethyl)cyclohex-2-ene-1-carbaldehyde
SMILESC=C1C(C=O)C=CC(C)(C)C1CN1CCCC1
InChIInChI=1S/C15H23NO/c1-12-13(11-17)6-7-15(2,3)14(12)10-16-8-4-5-9-16/h6-7,11,13-14H,1,4-5,8-10H2,2-3H3
InChIKeyQZSMXEDEBTYOLR-UHFFFAOYSA-N
XLogP2.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 52.67
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 4,4-dimethyl-6-methylidene-5-(pyrrolidin-1-ylmethyl)cyclohex-2-ene-1-carbaldehyde?
The IUPAC name of 4,4-dimethyl-6-methylidene-5-(pyrrolidin-1-ylmethyl)cyclohex-2-ene-1-carbaldehyde (CID 174375464) is 4,4-dimethyl-6-methylidene-5-(pyrrolidin-1-ylmethyl)cyclohex-2-ene-1-carbaldehyde.
What is the SMILES notation for 4,4-dimethyl-6-methylidene-5-(pyrrolidin-1-ylmethyl)cyclohex-2-ene-1-carbaldehyde?
The canonical SMILES for 4,4-dimethyl-6-methylidene-5-(pyrrolidin-1-ylmethyl)cyclohex-2-ene-1-carbaldehyde is C=C1C(C=O)C=CC(C)(C)C1CN1CCCC1.
What is the InChIKey of 4,4-dimethyl-6-methylidene-5-(pyrrolidin-1-ylmethyl)cyclohex-2-ene-1-carbaldehyde?
The InChIKey is QZSMXEDEBTYOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO/c1-12-13(11-17)6-7-15(2,3)14(12)10-16-8-4-5-9-16/h6-7,11,13-14H,1,4-5,8-10H2,2-3H3.
What are the key properties of 4,4-dimethyl-6-methylidene-5-(pyrrolidin-1-ylmethyl)cyclohex-2-ene-1-carbaldehyde?
4,4-dimethyl-6-methylidene-5-(pyrrolidin-1-ylmethyl)cyclohex-2-ene-1-carbaldehyde has a molecular weight of 233.35 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-methylidene-5-(pyrrolidin-1-ylmethyl)cyclohex-2-ene-1-carbaldehyde is sourced from PubChem (CID 174375464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).