5,5-bis(hydroxymethyl)-6-(3-hydroxypropoxy)-6-(3-hydroxypropyl)nonane-1,4,9-triol

C17H36O8 — CID 22011215

IUPAC5,5-bis(hydroxymethyl)-6-(3-hydroxypropoxy)-6-(3-hydroxypropyl)nonane-1,4,9-triol
SMILESOCCCOC(CCCO)(CCCO)C(CO)(CO)C(O)CCCO
InChIInChI=1S/C17H36O8/c18-8-1-5-15(24)16(13-22,14-23)17(6-2-9-19,7-3-10-20)25-12-4-11-21/h15,18-24H,1-14H2
InChIKeyJUTLAOMONGSLAL-UHFFFAOYSA-N
MW368.47 g/mol
LogP-1.23
Rot. Bonds17

About 5,5-bis(hydroxymethyl)-6-(3-hydroxypropoxy)-6-(3-hydroxypropyl)nonane-1,4,9-triol

5,5-bis(hydroxymethyl)-6-(3-hydroxypropoxy)-6-(3-hydroxypropyl)nonane-1,4,9-triol (PubChem CID 22011215) has the molecular formula C17H36O8 and a molecular weight of 368.47 g/mol. Its IUPAC name is 5,5-bis(hydroxymethyl)-6-(3-hydroxypropoxy)-6-(3-hydroxypropyl)nonane-1,4,9-triol.

Molecular Properties

Compound Name5,5-bis(hydroxymethyl)-6-(3-hydroxypropoxy)-6-(3-hydroxypropyl)nonane-1,4,9-triol
PubChem CID22011215
Molecular FormulaC17H36O8
Molecular Weight368.47 g/mol
Exact Mass368.24
IUPAC Name5,5-bis(hydroxymethyl)-6-(3-hydroxypropoxy)-6-(3-hydroxypropyl)nonane-1,4,9-triol
SMILESOCCCOC(CCCO)(CCCO)C(CO)(CO)C(O)CCCO
InChIInChI=1S/C17H36O8/c18-8-1-5-15(24)16(13-22,14-23)17(6-2-9-19,7-3-10-20)25-12-4-11-21/h15,18-24H,1-14H2
InChIKeyJUTLAOMONGSLAL-UHFFFAOYSA-N
XLogP-1.23
TPSA150.84 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 5-1.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5,5-bis(hydroxymethyl)-6-(3-hydroxypropoxy)-6-(3-hydroxypropyl)nonane-1,4,9-triol 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 5,5-bis(hydroxymethyl)-6-(3-hydroxypropoxy)-6-(3-hydroxypropyl)nonane-1,4,9-triol?
The IUPAC name of 5,5-bis(hydroxymethyl)-6-(3-hydroxypropoxy)-6-(3-hydroxypropyl)nonane-1,4,9-triol (CID 22011215) is 5,5-bis(hydroxymethyl)-6-(3-hydroxypropoxy)-6-(3-hydroxypropyl)nonane-1,4,9-triol.
What is the SMILES notation for 5,5-bis(hydroxymethyl)-6-(3-hydroxypropoxy)-6-(3-hydroxypropyl)nonane-1,4,9-triol?
The canonical SMILES for 5,5-bis(hydroxymethyl)-6-(3-hydroxypropoxy)-6-(3-hydroxypropyl)nonane-1,4,9-triol is OCCCOC(CCCO)(CCCO)C(CO)(CO)C(O)CCCO.
What is the InChIKey of 5,5-bis(hydroxymethyl)-6-(3-hydroxypropoxy)-6-(3-hydroxypropyl)nonane-1,4,9-triol?
The InChIKey is JUTLAOMONGSLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O8/c18-8-1-5-15(24)16(13-22,14-23)17(6-2-9-19,7-3-10-20)25-12-4-11-21/h15,18-24H,1-14H2.
What are the key properties of 5,5-bis(hydroxymethyl)-6-(3-hydroxypropoxy)-6-(3-hydroxypropyl)nonane-1,4,9-triol?
5,5-bis(hydroxymethyl)-6-(3-hydroxypropoxy)-6-(3-hydroxypropyl)nonane-1,4,9-triol has a molecular weight of 368.47 g/mol, XLogP of -1.23, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(hydroxymethyl)-6-(3-hydroxypropoxy)-6-(3-hydroxypropyl)nonane-1,4,9-triol is sourced from PubChem (CID 22011215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).