4-hydroxy-7-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1-carbaldehyde

C13H22O2 — CID 163067243

IUPAC4-hydroxy-7-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1-carbaldehyde
SMILESCC(C)C1CCC(O)C2CCC(C=O)C12
InChIInChI=1S/C13H22O2/c1-8(2)10-5-6-12(15)11-4-3-9(7-14)13(10)11/h7-13,15H,3-6H2,1-2H3
InChIKeyPLLSZDUGGPZQOO-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.25
Rot. Bonds2

About 4-hydroxy-7-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1-carbaldehyde

4-hydroxy-7-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1-carbaldehyde (PubChem CID 163067243) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 4-hydroxy-7-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1-carbaldehyde.

Molecular Properties

Compound Name4-hydroxy-7-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1-carbaldehyde
PubChem CID163067243
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name4-hydroxy-7-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1-carbaldehyde
SMILESCC(C)C1CCC(O)C2CCC(C=O)C12
InChIInChI=1S/C13H22O2/c1-8(2)10-5-6-12(15)11-4-3-9(7-14)13(10)11/h7-13,15H,3-6H2,1-2H3
InChIKeyPLLSZDUGGPZQOO-UHFFFAOYSA-N
XLogP2.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-hydroxy-7-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-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 4-hydroxy-7-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1-carbaldehyde?
The IUPAC name of 4-hydroxy-7-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1-carbaldehyde (CID 163067243) is 4-hydroxy-7-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1-carbaldehyde.
What is the SMILES notation for 4-hydroxy-7-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1-carbaldehyde?
The canonical SMILES for 4-hydroxy-7-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1-carbaldehyde is CC(C)C1CCC(O)C2CCC(C=O)C12.
What is the InChIKey of 4-hydroxy-7-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1-carbaldehyde?
The InChIKey is PLLSZDUGGPZQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-8(2)10-5-6-12(15)11-4-3-9(7-14)13(10)11/h7-13,15H,3-6H2,1-2H3.
What are the key properties of 4-hydroxy-7-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1-carbaldehyde?
4-hydroxy-7-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1-carbaldehyde has a molecular weight of 210.32 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1-carbaldehyde is sourced from PubChem (CID 163067243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).