1,6-bis(2-butoxyethoxy)-3,4-bis[2-(2-butoxyethoxy)ethyl]hexane-3,4-diol

C34H70O10 — CID 157473133

IUPAC1,6-bis(2-butoxyethoxy)-3,4-bis[2-(2-butoxyethoxy)ethyl]hexane-3,4-diol
SMILESCCCCOCCOCCC(O)(CCOCCOCCCC)C(O)(CCOCCOCCCC)CCOCCOCCCC
InChIInChI=1S/C34H70O10/c1-5-9-17-37-25-29-41-21-13-33(35,14-22-42-30-26-38-18-10-6-2)34(36,15-23-43-31-27-39-19-11-7-3)16-24-44-32-28-40-20-12-8-4/h35-36H,5-32H2,1-4H3
InChIKeyMJDKIGJABWXVCB-UHFFFAOYSA-N
MW638.92 g/mol
LogP5.34
Rot. Bonds37

About 1,6-bis(2-butoxyethoxy)-3,4-bis[2-(2-butoxyethoxy)ethyl]hexane-3,4-diol

1,6-bis(2-butoxyethoxy)-3,4-bis[2-(2-butoxyethoxy)ethyl]hexane-3,4-diol (PubChem CID 157473133) has the molecular formula C34H70O10 and a molecular weight of 638.92 g/mol. Its IUPAC name is 1,6-bis(2-butoxyethoxy)-3,4-bis[2-(2-butoxyethoxy)ethyl]hexane-3,4-diol.

Molecular Properties

Compound Name1,6-bis(2-butoxyethoxy)-3,4-bis[2-(2-butoxyethoxy)ethyl]hexane-3,4-diol
PubChem CID157473133
Molecular FormulaC34H70O10
Molecular Weight638.92 g/mol
Exact Mass638.50
IUPAC Name1,6-bis(2-butoxyethoxy)-3,4-bis[2-(2-butoxyethoxy)ethyl]hexane-3,4-diol
SMILESCCCCOCCOCCC(O)(CCOCCOCCCC)C(O)(CCOCCOCCCC)CCOCCOCCCC
InChIInChI=1S/C34H70O10/c1-5-9-17-37-25-29-41-21-13-33(35,14-22-42-30-26-38-18-10-6-2)34(36,15-23-43-31-27-39-19-11-7-3)16-24-44-32-28-40-20-12-8-4/h35-36H,5-32H2,1-4H3
InChIKeyMJDKIGJABWXVCB-UHFFFAOYSA-N
XLogP5.34
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds37
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.92
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-1,1-difluoropropan-1-ol
CID 164768112
1-[2-(2-butoxyethylperoxy)ethoxy]butane
CID 19809275
1,10-bis(2-butoxyethoxy)decane
CID 90257337
4-[2-(2-butoxyethoxy)ethoxy]-2,2-dimethylbutanoic acid
CID 104565005
butane-2,3-diol;1-butoxybutane
CID 87169993
2-butoxyethoxymethanol
CID 3019577
1-butoxy-3,3-difluorobutane
CID 175614029
4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2,2-dimethylbutan-1-amine
CID 104560395
ethane;1-(2-propoxyethoxy)butane
CID 164535746
2-(2-butoxyethoxy)ethanol;ethane-1,2-diol
CID 18459544
2-(2-butoxyethoxy)ethanol;ethane-1,2-diol;2-(2-hydroxyethoxy)ethanol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 174801063
aluminum;1-butoxybutane;hydride
CID 174684135

Frequently Asked Questions

What is the IUPAC name of 1,6-bis(2-butoxyethoxy)-3,4-bis[2-(2-butoxyethoxy)ethyl]hexane-3,4-diol?
The IUPAC name of 1,6-bis(2-butoxyethoxy)-3,4-bis[2-(2-butoxyethoxy)ethyl]hexane-3,4-diol (CID 157473133) is 1,6-bis(2-butoxyethoxy)-3,4-bis[2-(2-butoxyethoxy)ethyl]hexane-3,4-diol.
What is the SMILES notation for 1,6-bis(2-butoxyethoxy)-3,4-bis[2-(2-butoxyethoxy)ethyl]hexane-3,4-diol?
The canonical SMILES for 1,6-bis(2-butoxyethoxy)-3,4-bis[2-(2-butoxyethoxy)ethyl]hexane-3,4-diol is CCCCOCCOCCC(O)(CCOCCOCCCC)C(O)(CCOCCOCCCC)CCOCCOCCCC.
What is the InChIKey of 1,6-bis(2-butoxyethoxy)-3,4-bis[2-(2-butoxyethoxy)ethyl]hexane-3,4-diol?
The InChIKey is MJDKIGJABWXVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H70O10/c1-5-9-17-37-25-29-41-21-13-33(35,14-22-42-30-26-38-18-10-6-2)34(36,15-23-43-31-27-39-19-11-7-3)16-24-44-32-28-40-20-12-8-4/h35-36H,5-32H2,1-4H3.
What are the key properties of 1,6-bis(2-butoxyethoxy)-3,4-bis[2-(2-butoxyethoxy)ethyl]hexane-3,4-diol?
1,6-bis(2-butoxyethoxy)-3,4-bis[2-(2-butoxyethoxy)ethyl]hexane-3,4-diol has a molecular weight of 638.92 g/mol, XLogP of 5.34, 37 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(2-butoxyethoxy)-3,4-bis[2-(2-butoxyethoxy)ethyl]hexane-3,4-diol is sourced from PubChem (CID 157473133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).