2-[[2,2-bis[[4-hydroxy-2-(hydroxymethyl)butoxy]methyl]-3-[2-(hydroxymethyl)pentoxy]propoxy]methyl]butane-1,4-diol

C26H54O11 — CID 147977008

IUPAC2-[[2,2-bis[[4-hydroxy-2-(hydroxymethyl)butoxy]methyl]-3-[2-(hydroxymethyl)pentoxy]propoxy]methyl]butane-1,4-diol
SMILESCCCC(CO)COCC(COCC(CO)CCO)(COCC(CO)CCO)COCC(CO)CCO
InChIInChI=1S/C26H54O11/c1-2-3-22(10-30)14-34-18-26(19-35-15-23(11-31)4-7-27,20-36-16-24(12-32)5-8-28)21-37-17-25(13-33)6-9-29/h22-25,27-33H,2-21H2,1H3
InChIKeyISMFOXYZKNAMMW-UHFFFAOYSA-N
MW542.71 g/mol
LogP-0.58
Rot. Bonds28

About 2-[[2,2-bis[[4-hydroxy-2-(hydroxymethyl)butoxy]methyl]-3-[2-(hydroxymethyl)pentoxy]propoxy]methyl]butane-1,4-diol

2-[[2,2-bis[[4-hydroxy-2-(hydroxymethyl)butoxy]methyl]-3-[2-(hydroxymethyl)pentoxy]propoxy]methyl]butane-1,4-diol (PubChem CID 147977008) has the molecular formula C26H54O11 and a molecular weight of 542.71 g/mol. Its IUPAC name is 2-[[2,2-bis[[4-hydroxy-2-(hydroxymethyl)butoxy]methyl]-3-[2-(hydroxymethyl)pentoxy]propoxy]methyl]butane-1,4-diol.

Molecular Properties

Compound Name2-[[2,2-bis[[4-hydroxy-2-(hydroxymethyl)butoxy]methyl]-3-[2-(hydroxymethyl)pentoxy]propoxy]methyl]butane-1,4-diol
PubChem CID147977008
Molecular FormulaC26H54O11
Molecular Weight542.71 g/mol
Exact Mass542.37
IUPAC Name2-[[2,2-bis[[4-hydroxy-2-(hydroxymethyl)butoxy]methyl]-3-[2-(hydroxymethyl)pentoxy]propoxy]methyl]butane-1,4-diol
SMILESCCCC(CO)COCC(COCC(CO)CCO)(COCC(CO)CCO)COCC(CO)CCO
InChIInChI=1S/C26H54O11/c1-2-3-22(10-30)14-34-18-26(19-35-15-23(11-31)4-7-27,20-36-16-24(12-32)5-8-28)21-37-17-25(13-33)6-9-29/h22-25,27-33H,2-21H2,1H3
InChIKeyISMFOXYZKNAMMW-UHFFFAOYSA-N
XLogP-0.58
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500542.71
LogP ≤ 5-0.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze 2-[[2,2-bis[[4-hydroxy-2-(hydroxymethyl)butoxy]methyl]-3-[2-(hydroxymethyl)pentoxy]propoxy]methyl]butane-1,4-diol with MolForge

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Related Compounds

2-(2,2,2-trifluoroethoxymethyl)butane-1,4-diol
CID 146489799
ethane;3-propylhexan-1-ol
CID 142096808
2,2-diethylpropane-1,3-diol;3-propylpentane-1,5-diol
CID 159824502
2,2-bis(2-hexyldecoxymethyl)propane-1,3-diol
CID 177314961
2-(propan-2-yloxymethyl)pentan-1-ol
CID 123951755
4-(2,2,2-trifluoroethoxymethyl)heptane
CID 139669708
2-(prop-2-enoxymethyl)butane-1,4-diol
CID 141296364
(3S)-3-(aminomethyl)hexan-1-ol
CID 95566845
3-propylheptan-1-ol
CID 22492543
2-[2-[2-[2-[2-[2-(2-ethylpentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 177306208
[2-(dihydroxyphosphanyloxymethyl)-2-(2-ethylhexoxymethyl)-3-hydroxypropyl] dihydrogen phosphite
CID 56632827
4,4-dimethyl-2-propylpentan-1-ol
CID 87272554

Frequently Asked Questions

What is the IUPAC name of 2-[[2,2-bis[[4-hydroxy-2-(hydroxymethyl)butoxy]methyl]-3-[2-(hydroxymethyl)pentoxy]propoxy]methyl]butane-1,4-diol?
The IUPAC name of 2-[[2,2-bis[[4-hydroxy-2-(hydroxymethyl)butoxy]methyl]-3-[2-(hydroxymethyl)pentoxy]propoxy]methyl]butane-1,4-diol (CID 147977008) is 2-[[2,2-bis[[4-hydroxy-2-(hydroxymethyl)butoxy]methyl]-3-[2-(hydroxymethyl)pentoxy]propoxy]methyl]butane-1,4-diol.
What is the SMILES notation for 2-[[2,2-bis[[4-hydroxy-2-(hydroxymethyl)butoxy]methyl]-3-[2-(hydroxymethyl)pentoxy]propoxy]methyl]butane-1,4-diol?
The canonical SMILES for 2-[[2,2-bis[[4-hydroxy-2-(hydroxymethyl)butoxy]methyl]-3-[2-(hydroxymethyl)pentoxy]propoxy]methyl]butane-1,4-diol is CCCC(CO)COCC(COCC(CO)CCO)(COCC(CO)CCO)COCC(CO)CCO.
What is the InChIKey of 2-[[2,2-bis[[4-hydroxy-2-(hydroxymethyl)butoxy]methyl]-3-[2-(hydroxymethyl)pentoxy]propoxy]methyl]butane-1,4-diol?
The InChIKey is ISMFOXYZKNAMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54O11/c1-2-3-22(10-30)14-34-18-26(19-35-15-23(11-31)4-7-27,20-36-16-24(12-32)5-8-28)21-37-17-25(13-33)6-9-29/h22-25,27-33H,2-21H2,1H3.
What are the key properties of 2-[[2,2-bis[[4-hydroxy-2-(hydroxymethyl)butoxy]methyl]-3-[2-(hydroxymethyl)pentoxy]propoxy]methyl]butane-1,4-diol?
2-[[2,2-bis[[4-hydroxy-2-(hydroxymethyl)butoxy]methyl]-3-[2-(hydroxymethyl)pentoxy]propoxy]methyl]butane-1,4-diol has a molecular weight of 542.71 g/mol, XLogP of -0.58, 28 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,2-bis[[4-hydroxy-2-(hydroxymethyl)butoxy]methyl]-3-[2-(hydroxymethyl)pentoxy]propoxy]methyl]butane-1,4-diol is sourced from PubChem (CID 147977008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).