2,3,9-trichlorononane-1,1-diol

C9H17Cl3O2 — CID 118275866

IUPAC2,3,9-trichlorononane-1,1-diol
SMILESOC(O)C(Cl)C(Cl)CCCCCCCl
InChIInChI=1S/C9H17Cl3O2/c10-6-4-2-1-3-5-7(11)8(12)9(13)14/h7-9,13-14H,1-6H2
InChIKeyXCKHWJASAHTUNX-UHFFFAOYSA-N
MW263.59 g/mol
LogP2.70
Rot. Bonds8

About 2,3,9-trichlorononane-1,1-diol

2,3,9-trichlorononane-1,1-diol (PubChem CID 118275866) has the molecular formula C9H17Cl3O2 and a molecular weight of 263.59 g/mol. Its IUPAC name is 2,3,9-trichlorononane-1,1-diol.

Molecular Properties

Compound Name2,3,9-trichlorononane-1,1-diol
PubChem CID118275866
Molecular FormulaC9H17Cl3O2
Molecular Weight263.59 g/mol
Exact Mass262.03
IUPAC Name2,3,9-trichlorononane-1,1-diol
SMILESOC(O)C(Cl)C(Cl)CCCCCCCl
InChIInChI=1S/C9H17Cl3O2/c10-6-4-2-1-3-5-7(11)8(12)9(13)14/h7-9,13-14H,1-6H2
InChIKeyXCKHWJASAHTUNX-UHFFFAOYSA-N
XLogP2.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.59
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,3,9-trichlorononane-1,1-diol with MolForge

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

Launch Full Analysis

Related Compounds

1,1,2,3,7-pentachloroheptane
CID 90233122
2,3,4,18-tetrachlorooctadecanoic acid
CID 118195492
3,4,18-trichloro-2-methyloctadecanoic acid
CID 87906411
1,5,6,7,8,9-hexachlorodecane
CID 88737349
2,3,4-trichlorobutane-1,1-diol
CID 118276207
10-chlorodecan-2-ol
CID 139625659
(2R)-9-chlorononan-2-ol
CID 139766902
1,2,15-trichloropentadecane-1-sulfonic acid
CID 87485240
trimethoxy-(2,3,8-trichloro-1-fluorooctyl)silane
CID 175038963
2,10-dichlorodecane-1,1,1-triol
CID 118276052
6-chlorohexane-1,2-diol
CID 87399395
1,2,3,4,6,10-hexachlorodecane
CID 88737351

Frequently Asked Questions

What is the IUPAC name of 2,3,9-trichlorononane-1,1-diol?
The IUPAC name of 2,3,9-trichlorononane-1,1-diol (CID 118275866) is 2,3,9-trichlorononane-1,1-diol.
What is the SMILES notation for 2,3,9-trichlorononane-1,1-diol?
The canonical SMILES for 2,3,9-trichlorononane-1,1-diol is OC(O)C(Cl)C(Cl)CCCCCCCl.
What is the InChIKey of 2,3,9-trichlorononane-1,1-diol?
The InChIKey is XCKHWJASAHTUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17Cl3O2/c10-6-4-2-1-3-5-7(11)8(12)9(13)14/h7-9,13-14H,1-6H2.
What are the key properties of 2,3,9-trichlorononane-1,1-diol?
2,3,9-trichlorononane-1,1-diol has a molecular weight of 263.59 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,9-trichlorononane-1,1-diol is sourced from PubChem (CID 118275866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).