6-[3-(3-hydroxypropoxy)-2,2-bis(3-hydroxypropoxymethyl)propoxy]hexan-1-ol

C20H42O8 — CID 139572770

IUPAC6-[3-(3-hydroxypropoxy)-2,2-bis(3-hydroxypropoxymethyl)propoxy]hexan-1-ol
SMILESOCCCCCCOCC(COCCCO)(COCCCO)COCCCO
InChIInChI=1S/C20H42O8/c21-8-3-1-2-4-12-25-16-20(17-26-13-5-9-22,18-27-14-6-10-23)19-28-15-7-11-24/h21-24H,1-19H2
InChIKeyOKIQZRDMQBBOBB-UHFFFAOYSA-N
MW410.55 g/mol
LogP0.74
Rot. Bonds23

About 6-[3-(3-hydroxypropoxy)-2,2-bis(3-hydroxypropoxymethyl)propoxy]hexan-1-ol

6-[3-(3-hydroxypropoxy)-2,2-bis(3-hydroxypropoxymethyl)propoxy]hexan-1-ol (PubChem CID 139572770) has the molecular formula C20H42O8 and a molecular weight of 410.55 g/mol. Its IUPAC name is 6-[3-(3-hydroxypropoxy)-2,2-bis(3-hydroxypropoxymethyl)propoxy]hexan-1-ol.

Molecular Properties

Compound Name6-[3-(3-hydroxypropoxy)-2,2-bis(3-hydroxypropoxymethyl)propoxy]hexan-1-ol
PubChem CID139572770
Molecular FormulaC20H42O8
Molecular Weight410.55 g/mol
Exact Mass410.29
IUPAC Name6-[3-(3-hydroxypropoxy)-2,2-bis(3-hydroxypropoxymethyl)propoxy]hexan-1-ol
SMILESOCCCCCCOCC(COCCCO)(COCCCO)COCCCO
InChIInChI=1S/C20H42O8/c21-8-3-1-2-4-12-25-16-20(17-26-13-5-9-22,18-27-14-6-10-23)19-28-15-7-11-24/h21-24H,1-19H2
InChIKeyOKIQZRDMQBBOBB-UHFFFAOYSA-N
XLogP0.74
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[3-decoxy-2,2-bis(decoxymethyl)propoxy]propan-1-ol
CID 142743710
4-[6-(3-hydroxypropoxy)hexoxy]butan-1-ol
CID 90752305
3-[3-[3-[3-[3-[3-[3-[3-[3-[6-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]hexoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propan-1-ol
CID 59025207
CID 58807555
CID 58807555
ethane-1,2-diol;4-[4-(4-hydroxybutoxy)butoxy]butan-1-ol
CID 87472116
2-[2,2-bis(dodecoxymethyl)-3-(2-hydroxyethoxy)propoxy]ethanol
CID 131740227
8-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]octan-1-ol
CID 134883516
12-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]dodecan-1-ol
CID 134883585
5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]pentan-1-ol
CID 87403032
3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propan-1-ol
CID 15061564
hexane-1,6-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 87123368
5-(hydroxymethoxy)pentan-1-ol
CID 54230707

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3-hydroxypropoxy)-2,2-bis(3-hydroxypropoxymethyl)propoxy]hexan-1-ol?
The IUPAC name of 6-[3-(3-hydroxypropoxy)-2,2-bis(3-hydroxypropoxymethyl)propoxy]hexan-1-ol (CID 139572770) is 6-[3-(3-hydroxypropoxy)-2,2-bis(3-hydroxypropoxymethyl)propoxy]hexan-1-ol.
What is the SMILES notation for 6-[3-(3-hydroxypropoxy)-2,2-bis(3-hydroxypropoxymethyl)propoxy]hexan-1-ol?
The canonical SMILES for 6-[3-(3-hydroxypropoxy)-2,2-bis(3-hydroxypropoxymethyl)propoxy]hexan-1-ol is OCCCCCCOCC(COCCCO)(COCCCO)COCCCO.
What is the InChIKey of 6-[3-(3-hydroxypropoxy)-2,2-bis(3-hydroxypropoxymethyl)propoxy]hexan-1-ol?
The InChIKey is OKIQZRDMQBBOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O8/c21-8-3-1-2-4-12-25-16-20(17-26-13-5-9-22,18-27-14-6-10-23)19-28-15-7-11-24/h21-24H,1-19H2.
What are the key properties of 6-[3-(3-hydroxypropoxy)-2,2-bis(3-hydroxypropoxymethyl)propoxy]hexan-1-ol?
6-[3-(3-hydroxypropoxy)-2,2-bis(3-hydroxypropoxymethyl)propoxy]hexan-1-ol has a molecular weight of 410.55 g/mol, XLogP of 0.74, 23 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3-hydroxypropoxy)-2,2-bis(3-hydroxypropoxymethyl)propoxy]hexan-1-ol is sourced from PubChem (CID 139572770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).