2-[4-[3,3-bis(2-hydroxyethoxymethyl)pentoxy]-2-(2-hydroxyethoxymethyl)-2-methylbutoxy]ethanol

C21H44O9 — CID 54284266

IUPAC2-[4-[3,3-bis(2-hydroxyethoxymethyl)pentoxy]-2-(2-hydroxyethoxymethyl)-2-methylbutoxy]ethanol
SMILESCCC(CCOCCC(C)(COCCO)COCCO)(COCCO)COCCO
InChIInChI=1S/C21H44O9/c1-3-21(18-29-14-8-24,19-30-15-9-25)5-11-26-10-4-20(2,16-27-12-6-22)17-28-13-7-23/h22-25H,3-19H2,1-2H3
InChIKeyRSZLFLXKXYGRDD-UHFFFAOYSA-N
MW440.57 g/mol
LogP0.22
Rot. Bonds23

About 2-[4-[3,3-bis(2-hydroxyethoxymethyl)pentoxy]-2-(2-hydroxyethoxymethyl)-2-methylbutoxy]ethanol

2-[4-[3,3-bis(2-hydroxyethoxymethyl)pentoxy]-2-(2-hydroxyethoxymethyl)-2-methylbutoxy]ethanol (PubChem CID 54284266) has the molecular formula C21H44O9 and a molecular weight of 440.57 g/mol. Its IUPAC name is 2-[4-[3,3-bis(2-hydroxyethoxymethyl)pentoxy]-2-(2-hydroxyethoxymethyl)-2-methylbutoxy]ethanol.

Molecular Properties

Compound Name2-[4-[3,3-bis(2-hydroxyethoxymethyl)pentoxy]-2-(2-hydroxyethoxymethyl)-2-methylbutoxy]ethanol
PubChem CID54284266
Molecular FormulaC21H44O9
Molecular Weight440.57 g/mol
Exact Mass440.30
IUPAC Name2-[4-[3,3-bis(2-hydroxyethoxymethyl)pentoxy]-2-(2-hydroxyethoxymethyl)-2-methylbutoxy]ethanol
SMILESCCC(CCOCCC(C)(COCCO)COCCO)(COCCO)COCCO
InChIInChI=1S/C21H44O9/c1-3-21(18-29-14-8-24,19-30-15-9-25)5-11-26-10-4-20(2,16-27-12-6-22)17-28-13-7-23/h22-25H,3-19H2,1-2H3
InChIKeyRSZLFLXKXYGRDD-UHFFFAOYSA-N
XLogP0.22
TPSA127.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-hydroxyethoxy)ethyl]-2-(hydroxymethyl)propane-1,3-diol
CID 87583491
2-ethyl-4-(2-hydroxyethoxy)-2-methylbutanoic acid
CID 79425713
2-[2-[2-(hydroxymethyl)-2-methylbutoxy]ethoxymethyl]-2-methylbutan-1-ol;methane
CID 158118632
2-[2,2-bis(dodecoxymethyl)-3-(2-hydroxyethoxy)propoxy]ethanol
CID 131740227
3-[3-(3-hydroxypropoxy)-2-(3-hydroxypropoxymethyl)-2-methylpropoxy]propan-1-ol
CID 10517899
2-(ethoxymethyl)-2-ethylpropane-1,3-diol;2-(ethoxymethyl)-2-methylpropane-1,3-diol;methane
CID 160847365
6-(2-hydroxyethoxy)-5,5-bis(2-hydroxyethoxymethyl)hexan-1-ol;tetrakis(yttrium)
CID 155647288
2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl prop-2-enoate;2-[2-(2-hydroxyethoxymethyl)-2-(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl prop-2-enoate
CID 158223909
3-ethyl-3-(propoxymethyl)pentane
CID 21035931
2,2-bis(hydroxymethoxymethyl)butoxymethanol
CID 126644173
calcium;hydride;2-propoxyethanol
CID 174734380
calcium;2-(2-ethoxyethoxy)ethanol;hydride
CID 174899431

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,3-bis(2-hydroxyethoxymethyl)pentoxy]-2-(2-hydroxyethoxymethyl)-2-methylbutoxy]ethanol?
The IUPAC name of 2-[4-[3,3-bis(2-hydroxyethoxymethyl)pentoxy]-2-(2-hydroxyethoxymethyl)-2-methylbutoxy]ethanol (CID 54284266) is 2-[4-[3,3-bis(2-hydroxyethoxymethyl)pentoxy]-2-(2-hydroxyethoxymethyl)-2-methylbutoxy]ethanol.
What is the SMILES notation for 2-[4-[3,3-bis(2-hydroxyethoxymethyl)pentoxy]-2-(2-hydroxyethoxymethyl)-2-methylbutoxy]ethanol?
The canonical SMILES for 2-[4-[3,3-bis(2-hydroxyethoxymethyl)pentoxy]-2-(2-hydroxyethoxymethyl)-2-methylbutoxy]ethanol is CCC(CCOCCC(C)(COCCO)COCCO)(COCCO)COCCO.
What is the InChIKey of 2-[4-[3,3-bis(2-hydroxyethoxymethyl)pentoxy]-2-(2-hydroxyethoxymethyl)-2-methylbutoxy]ethanol?
The InChIKey is RSZLFLXKXYGRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O9/c1-3-21(18-29-14-8-24,19-30-15-9-25)5-11-26-10-4-20(2,16-27-12-6-22)17-28-13-7-23/h22-25H,3-19H2,1-2H3.
What are the key properties of 2-[4-[3,3-bis(2-hydroxyethoxymethyl)pentoxy]-2-(2-hydroxyethoxymethyl)-2-methylbutoxy]ethanol?
2-[4-[3,3-bis(2-hydroxyethoxymethyl)pentoxy]-2-(2-hydroxyethoxymethyl)-2-methylbutoxy]ethanol has a molecular weight of 440.57 g/mol, XLogP of 0.22, 23 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,3-bis(2-hydroxyethoxymethyl)pentoxy]-2-(2-hydroxyethoxymethyl)-2-methylbutoxy]ethanol is sourced from PubChem (CID 54284266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).