1-[2,2-bis(2-hydroxybutoxymethyl)butoxy]butan-2-ol

C18H38O6 — CID 118403092

IUPAC1-[2,2-bis(2-hydroxybutoxymethyl)butoxy]butan-2-ol
SMILESCCC(O)COCC(CC)(COCC(O)CC)COCC(O)CC
InChIInChI=1S/C18H38O6/c1-5-15(19)9-22-12-18(8-4,13-23-10-16(20)6-2)14-24-11-17(21)7-3/h15-17,19-21H,5-14H2,1-4H3
InChIKeyJTWCELQXQPSHEX-UHFFFAOYSA-N
MW350.50 g/mol
LogP1.75
Rot. Bonds16

About 1-[2,2-bis(2-hydroxybutoxymethyl)butoxy]butan-2-ol

1-[2,2-bis(2-hydroxybutoxymethyl)butoxy]butan-2-ol (PubChem CID 118403092) has the molecular formula C18H38O6 and a molecular weight of 350.50 g/mol. Its IUPAC name is 1-[2,2-bis(2-hydroxybutoxymethyl)butoxy]butan-2-ol.

Molecular Properties

Compound Name1-[2,2-bis(2-hydroxybutoxymethyl)butoxy]butan-2-ol
PubChem CID118403092
Molecular FormulaC18H38O6
Molecular Weight350.50 g/mol
Exact Mass350.27
IUPAC Name1-[2,2-bis(2-hydroxybutoxymethyl)butoxy]butan-2-ol
SMILESCCC(O)COCC(CC)(COCC(O)CC)COCC(O)CC
InChIInChI=1S/C18H38O6/c1-5-15(19)9-22-12-18(8-4,13-23-10-16(20)6-2)14-24-11-17(21)7-3/h15-17,19-21H,5-14H2,1-4H3
InChIKeyJTWCELQXQPSHEX-UHFFFAOYSA-N
XLogP1.75
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[2,2-bis(2-hydroxybutoxymethyl)butoxy]butan-2-ol 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

2,2-bis(2-hydroxybutoxymethyl)butan-1-ol
CID 164930760
2,2-bis(2-hydroxybutoxymethyl)butan-1-ol;bis(3-(2-hydroxybutoxy)propane-1,2-diol)
CID 167586490
1-(2-amino-2-methylpropoxy)butan-2-ol
CID 106939915
1-[2-(2,2-dimethylbutoxymethyl)-2-(2-hydroxybutoxymethyl)butoxy]butan-2-yl hydrogen carbonate
CID 166858964
2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-(2-hydroxybutoxy)propane-1,2-diol;3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-hydroxybutoxy)propoxy]propoxy]propoxy]propoxy]propane-1,2-diol
CID 159453764
1-[2-[2-[2-(2-hydroxybutoxy)ethoxy]ethoxy]ethoxy]butan-2-ol
CID 12645981
3-[3-[3-[2-[[2-[2,3-bis(2,3-dihydroxypropoxy)propoxy]-3-[2-(2,3-dihydroxypropoxy)-3-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]propoxy]propoxy]methyl]-2-[[3-[2-(2,3-dihydroxypropoxy)-3-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]propoxy]-2-[3-(2,3-dihydroxypropoxy)-2-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]propoxy]propoxy]methyl]butoxy]-2-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]propoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 155644548
1-[2-(2-aminopropoxymethyl)-2-[2,2-bis(2-aminopropoxymethyl)butoxymethyl]butoxy]propan-2-amine
CID 155605635
2,2-bis(hydroxymethoxymethyl)butoxymethanol
CID 126644173
[3-[3-[3-(diethylazaniumyl)-2-hydroxypropoxy]-2-[[3-[3-(diethylazaniumyl)-2-hydroxypropoxy]-2,2-bis[[3-(diethylazaniumyl)-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[[3-(diethylazaniumyl)-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-diethylazanium
CID 140687747
3-[3-(2,3-dihydroxypropoxy)-2-[[3-(2,3-dihydroxypropoxy)-2,2-bis(2,3-dihydroxypropoxymethyl)propoxy]methyl]-2-(2,3-dihydroxypropoxymethyl)propoxy]propane-1,2-diol
CID 137404860
1-(2-fluoroethoxy)butan-2-ol
CID 58952834

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis(2-hydroxybutoxymethyl)butoxy]butan-2-ol?
The IUPAC name of 1-[2,2-bis(2-hydroxybutoxymethyl)butoxy]butan-2-ol (CID 118403092) is 1-[2,2-bis(2-hydroxybutoxymethyl)butoxy]butan-2-ol.
What is the SMILES notation for 1-[2,2-bis(2-hydroxybutoxymethyl)butoxy]butan-2-ol?
The canonical SMILES for 1-[2,2-bis(2-hydroxybutoxymethyl)butoxy]butan-2-ol is CCC(O)COCC(CC)(COCC(O)CC)COCC(O)CC.
What is the InChIKey of 1-[2,2-bis(2-hydroxybutoxymethyl)butoxy]butan-2-ol?
The InChIKey is JTWCELQXQPSHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O6/c1-5-15(19)9-22-12-18(8-4,13-23-10-16(20)6-2)14-24-11-17(21)7-3/h15-17,19-21H,5-14H2,1-4H3.
What are the key properties of 1-[2,2-bis(2-hydroxybutoxymethyl)butoxy]butan-2-ol?
1-[2,2-bis(2-hydroxybutoxymethyl)butoxy]butan-2-ol has a molecular weight of 350.50 g/mol, XLogP of 1.75, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis(2-hydroxybutoxymethyl)butoxy]butan-2-ol is sourced from PubChem (CID 118403092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).