3-chloro-2-hydroxy-6-[[2-(2-hydroxypropan-2-yl)cyclohexyl]methoxy]benzaldehyde

C17H23ClO4 — CID 86275548

IUPAC3-chloro-2-hydroxy-6-[[2-(2-hydroxypropan-2-yl)cyclohexyl]methoxy]benzaldehyde
SMILESCC(C)(O)C1CCCCC1COc1ccc(Cl)c(O)c1C=O
InChIInChI=1S/C17H23ClO4/c1-17(2,21)13-6-4-3-5-11(13)10-22-15-8-7-14(18)16(20)12(15)9-19/h7-9,11,13,20-21H,3-6,10H2,1-2H3
InChIKeySOIARPRAMNWQQX-UHFFFAOYSA-N
MW326.82 g/mol
LogP3.81
Rot. Bonds5

About 3-chloro-2-hydroxy-6-[[2-(2-hydroxypropan-2-yl)cyclohexyl]methoxy]benzaldehyde

3-chloro-2-hydroxy-6-[[2-(2-hydroxypropan-2-yl)cyclohexyl]methoxy]benzaldehyde (PubChem CID 86275548) has the molecular formula C17H23ClO4 and a molecular weight of 326.82 g/mol. Its IUPAC name is 3-chloro-2-hydroxy-6-[[2-(2-hydroxypropan-2-yl)cyclohexyl]methoxy]benzaldehyde.

Molecular Properties

Compound Name3-chloro-2-hydroxy-6-[[2-(2-hydroxypropan-2-yl)cyclohexyl]methoxy]benzaldehyde
PubChem CID86275548
Molecular FormulaC17H23ClO4
Molecular Weight326.82 g/mol
Exact Mass326.13
IUPAC Name3-chloro-2-hydroxy-6-[[2-(2-hydroxypropan-2-yl)cyclohexyl]methoxy]benzaldehyde
SMILESCC(C)(O)C1CCCCC1COc1ccc(Cl)c(O)c1C=O
InChIInChI=1S/C17H23ClO4/c1-17(2,21)13-6-4-3-5-11(13)10-22-15-8-7-14(18)16(20)12(15)9-19/h7-9,11,13,20-21H,3-6,10H2,1-2H3
InChIKeySOIARPRAMNWQQX-UHFFFAOYSA-N
XLogP3.81
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-chloro-2-hydroxy-6-[[2-(2-hydroxypropan-2-yl)cyclohexyl]methoxy]benzaldehyde 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 3-chloro-2-hydroxy-6-[[2-(2-hydroxypropan-2-yl)cyclohexyl]methoxy]benzaldehyde?
The IUPAC name of 3-chloro-2-hydroxy-6-[[2-(2-hydroxypropan-2-yl)cyclohexyl]methoxy]benzaldehyde (CID 86275548) is 3-chloro-2-hydroxy-6-[[2-(2-hydroxypropan-2-yl)cyclohexyl]methoxy]benzaldehyde.
What is the SMILES notation for 3-chloro-2-hydroxy-6-[[2-(2-hydroxypropan-2-yl)cyclohexyl]methoxy]benzaldehyde?
The canonical SMILES for 3-chloro-2-hydroxy-6-[[2-(2-hydroxypropan-2-yl)cyclohexyl]methoxy]benzaldehyde is CC(C)(O)C1CCCCC1COc1ccc(Cl)c(O)c1C=O.
What is the InChIKey of 3-chloro-2-hydroxy-6-[[2-(2-hydroxypropan-2-yl)cyclohexyl]methoxy]benzaldehyde?
The InChIKey is SOIARPRAMNWQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO4/c1-17(2,21)13-6-4-3-5-11(13)10-22-15-8-7-14(18)16(20)12(15)9-19/h7-9,11,13,20-21H,3-6,10H2,1-2H3.
What are the key properties of 3-chloro-2-hydroxy-6-[[2-(2-hydroxypropan-2-yl)cyclohexyl]methoxy]benzaldehyde?
3-chloro-2-hydroxy-6-[[2-(2-hydroxypropan-2-yl)cyclohexyl]methoxy]benzaldehyde has a molecular weight of 326.82 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-hydroxy-6-[[2-(2-hydroxypropan-2-yl)cyclohexyl]methoxy]benzaldehyde is sourced from PubChem (CID 86275548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).