3-(11-hydroxyundecyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde

C20H36O2 — CID 174552184

IUPAC3-(11-hydroxyundecyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde
SMILESCC1(C)CCC(C=O)C=C1CCCCCCCCCCCO
InChIInChI=1S/C20H36O2/c1-20(2)14-13-18(17-22)16-19(20)12-10-8-6-4-3-5-7-9-11-15-21/h16-18,21H,3-15H2,1-2H3
InChIKeySFDOYOFTHQNOHF-UHFFFAOYSA-N
MW308.51 g/mol
LogP5.44
Rot. Bonds12

About 3-(11-hydroxyundecyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde

3-(11-hydroxyundecyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde (PubChem CID 174552184) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is 3-(11-hydroxyundecyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde.

Molecular Properties

Compound Name3-(11-hydroxyundecyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde
PubChem CID174552184
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name3-(11-hydroxyundecyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde
SMILESCC1(C)CCC(C=O)C=C1CCCCCCCCCCCO
InChIInChI=1S/C20H36O2/c1-20(2)14-13-18(17-22)16-19(20)12-10-8-6-4-3-5-7-9-11-15-21/h16-18,21H,3-15H2,1-2H3
InChIKeySFDOYOFTHQNOHF-UHFFFAOYSA-N
XLogP5.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(11-hydroxyundecyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde?
The IUPAC name of 3-(11-hydroxyundecyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde (CID 174552184) is 3-(11-hydroxyundecyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde.
What is the SMILES notation for 3-(11-hydroxyundecyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde?
The canonical SMILES for 3-(11-hydroxyundecyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde is CC1(C)CCC(C=O)C=C1CCCCCCCCCCCO.
What is the InChIKey of 3-(11-hydroxyundecyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde?
The InChIKey is SFDOYOFTHQNOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O2/c1-20(2)14-13-18(17-22)16-19(20)12-10-8-6-4-3-5-7-9-11-15-21/h16-18,21H,3-15H2,1-2H3.
What are the key properties of 3-(11-hydroxyundecyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde?
3-(11-hydroxyundecyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde has a molecular weight of 308.51 g/mol, XLogP of 5.44, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(11-hydroxyundecyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde is sourced from PubChem (CID 174552184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).