2-hydroxy-2-methyl-1-pentylcyclohex-3-ene-1-carbaldehyde

C13H22O2 — CID 87565241

IUPAC2-hydroxy-2-methyl-1-pentylcyclohex-3-ene-1-carbaldehyde
SMILESCCCCCC1(C=O)CCC=CC1(C)O
InChIInChI=1S/C13H22O2/c1-3-4-5-9-13(11-14)10-7-6-8-12(13,2)15/h6,8,11,15H,3-5,7,9-10H2,1-2H3
InChIKeyGDYCSTJYIDTOSW-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.85
Rot. Bonds5

About 2-hydroxy-2-methyl-1-pentylcyclohex-3-ene-1-carbaldehyde

2-hydroxy-2-methyl-1-pentylcyclohex-3-ene-1-carbaldehyde (PubChem CID 87565241) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-1-pentylcyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name2-hydroxy-2-methyl-1-pentylcyclohex-3-ene-1-carbaldehyde
PubChem CID87565241
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name2-hydroxy-2-methyl-1-pentylcyclohex-3-ene-1-carbaldehyde
SMILESCCCCCC1(C=O)CCC=CC1(C)O
InChIInChI=1S/C13H22O2/c1-3-4-5-9-13(11-14)10-7-6-8-12(13,2)15/h6,8,11,15H,3-5,7,9-10H2,1-2H3
InChIKeyGDYCSTJYIDTOSW-UHFFFAOYSA-N
XLogP2.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.85
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'}

Analyze 2-hydroxy-2-methyl-1-pentylcyclohex-3-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-hydroxy-2-methyl-1-pentylcyclohex-3-ene-1-carbaldehyde?
The IUPAC name of 2-hydroxy-2-methyl-1-pentylcyclohex-3-ene-1-carbaldehyde (CID 87565241) is 2-hydroxy-2-methyl-1-pentylcyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for 2-hydroxy-2-methyl-1-pentylcyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for 2-hydroxy-2-methyl-1-pentylcyclohex-3-ene-1-carbaldehyde is CCCCCC1(C=O)CCC=CC1(C)O.
What is the InChIKey of 2-hydroxy-2-methyl-1-pentylcyclohex-3-ene-1-carbaldehyde?
The InChIKey is GDYCSTJYIDTOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-4-5-9-13(11-14)10-7-6-8-12(13,2)15/h6,8,11,15H,3-5,7,9-10H2,1-2H3.
What are the key properties of 2-hydroxy-2-methyl-1-pentylcyclohex-3-ene-1-carbaldehyde?
2-hydroxy-2-methyl-1-pentylcyclohex-3-ene-1-carbaldehyde has a molecular weight of 210.32 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-1-pentylcyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 87565241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).