2-hexyl-3-hydroxy-4,4-dimethylcyclobut-2-ene-1-carbaldehyde

C13H22O2 — CID 174471690

IUPAC2-hexyl-3-hydroxy-4,4-dimethylcyclobut-2-ene-1-carbaldehyde
SMILESCCCCCCC1=C(O)C(C)(C)C1C=O
InChIInChI=1S/C13H22O2/c1-4-5-6-7-8-10-11(9-14)13(2,3)12(10)15/h9,11,15H,4-8H2,1-3H3
InChIKeyBIHREJWYUTUSIQ-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.62
Rot. Bonds6

About 2-hexyl-3-hydroxy-4,4-dimethylcyclobut-2-ene-1-carbaldehyde

2-hexyl-3-hydroxy-4,4-dimethylcyclobut-2-ene-1-carbaldehyde (PubChem CID 174471690) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-hexyl-3-hydroxy-4,4-dimethylcyclobut-2-ene-1-carbaldehyde.

Molecular Properties

Compound Name2-hexyl-3-hydroxy-4,4-dimethylcyclobut-2-ene-1-carbaldehyde
PubChem CID174471690
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name2-hexyl-3-hydroxy-4,4-dimethylcyclobut-2-ene-1-carbaldehyde
SMILESCCCCCCC1=C(O)C(C)(C)C1C=O
InChIInChI=1S/C13H22O2/c1-4-5-6-7-8-10-11(9-14)13(2,3)12(10)15/h9,11,15H,4-8H2,1-3H3
InChIKeyBIHREJWYUTUSIQ-UHFFFAOYSA-N
XLogP3.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.62
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'}

Analyze 2-hexyl-3-hydroxy-4,4-dimethylcyclobut-2-ene-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-3-hydroxy-4,4-dimethylcyclobut-2-ene-1-carbaldehyde?
The IUPAC name of 2-hexyl-3-hydroxy-4,4-dimethylcyclobut-2-ene-1-carbaldehyde (CID 174471690) is 2-hexyl-3-hydroxy-4,4-dimethylcyclobut-2-ene-1-carbaldehyde.
What is the SMILES notation for 2-hexyl-3-hydroxy-4,4-dimethylcyclobut-2-ene-1-carbaldehyde?
The canonical SMILES for 2-hexyl-3-hydroxy-4,4-dimethylcyclobut-2-ene-1-carbaldehyde is CCCCCCC1=C(O)C(C)(C)C1C=O.
What is the InChIKey of 2-hexyl-3-hydroxy-4,4-dimethylcyclobut-2-ene-1-carbaldehyde?
The InChIKey is BIHREJWYUTUSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-4-5-6-7-8-10-11(9-14)13(2,3)12(10)15/h9,11,15H,4-8H2,1-3H3.
What are the key properties of 2-hexyl-3-hydroxy-4,4-dimethylcyclobut-2-ene-1-carbaldehyde?
2-hexyl-3-hydroxy-4,4-dimethylcyclobut-2-ene-1-carbaldehyde has a molecular weight of 210.32 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-3-hydroxy-4,4-dimethylcyclobut-2-ene-1-carbaldehyde is sourced from PubChem (CID 174471690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).