butane;2,2-dimethylpropane-1,3-diol;2,2-dimethylpropyl hexanoate;ethane-1,2-diol

C22H50O6 — CID 173078579

IUPACbutane;2,2-dimethylpropane-1,3-diol;2,2-dimethylpropyl hexanoate;ethane-1,2-diol
SMILESCC(C)(CO)CO.CCCC.CCCCCC(=O)OCC(C)(C)C.OCCO
InChIInChI=1S/C11H22O2.C5H12O2.C4H10.C2H6O2/c1-5-6-7-8-10(12)13-9-11(2,3)4;1-5(2,3-6)4-7;1-3-4-2;3-1-2-4/h5-9H2,1-4H3;6-7H,3-4H2,1-2H3;3-4H2,1-2H3;3-4H,1-2H2
InChIKeyVBALZAMKIWEPBS-UHFFFAOYSA-N
MW410.64 g/mol
LogP3.93
Rot. Bonds9

About butane;2,2-dimethylpropane-1,3-diol;2,2-dimethylpropyl hexanoate;ethane-1,2-diol

butane;2,2-dimethylpropane-1,3-diol;2,2-dimethylpropyl hexanoate;ethane-1,2-diol (PubChem CID 173078579) has the molecular formula C22H50O6 and a molecular weight of 410.64 g/mol. Its IUPAC name is butane;2,2-dimethylpropane-1,3-diol;2,2-dimethylpropyl hexanoate;ethane-1,2-diol.

Molecular Properties

Compound Namebutane;2,2-dimethylpropane-1,3-diol;2,2-dimethylpropyl hexanoate;ethane-1,2-diol
PubChem CID173078579
Molecular FormulaC22H50O6
Molecular Weight410.64 g/mol
Exact Mass410.36
IUPAC Namebutane;2,2-dimethylpropane-1,3-diol;2,2-dimethylpropyl hexanoate;ethane-1,2-diol
SMILESCC(C)(CO)CO.CCCC.CCCCCC(=O)OCC(C)(C)C.OCCO
InChIInChI=1S/C11H22O2.C5H12O2.C4H10.C2H6O2/c1-5-6-7-8-10(12)13-9-11(2,3)4;1-5(2,3-6)4-7;1-3-4-2;3-1-2-4/h5-9H2,1-4H3;6-7H,3-4H2,1-2H3;3-4H2,1-2H3;3-4H,1-2H2
InChIKeyVBALZAMKIWEPBS-UHFFFAOYSA-N
XLogP3.93
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.64
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butane;2,2-dimethylpropane-1,3-diol;2,2-dimethylpropyl hexanoate;ethane-1,2-diol with MolForge

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Related Compounds

2,2-dimethylpropyl tetradecanoate
CID 14402139
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931
(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
CID 177474266
(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate
CID 23049745
(2,2-dimethyl-3-octanoyloxypropyl) decanoate
CID 22565008
10-O-(2,2-dimethylpropyl) 1-O-heptyl decanedioate
CID 91728782
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octadecanoate
CID 6455786
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octanoate
CID 54006493
(3-hydroxy-2,2-dimethylpropyl) butanoate
CID 10654822
5-O-(2,2-dimethylpropyl) 1-O-tetradecyl pentanedioate
CID 91706597
[2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate
CID 6452029

Frequently Asked Questions

What is the IUPAC name of butane;2,2-dimethylpropane-1,3-diol;2,2-dimethylpropyl hexanoate;ethane-1,2-diol?
The IUPAC name of butane;2,2-dimethylpropane-1,3-diol;2,2-dimethylpropyl hexanoate;ethane-1,2-diol (CID 173078579) is butane;2,2-dimethylpropane-1,3-diol;2,2-dimethylpropyl hexanoate;ethane-1,2-diol.
What is the SMILES notation for butane;2,2-dimethylpropane-1,3-diol;2,2-dimethylpropyl hexanoate;ethane-1,2-diol?
The canonical SMILES for butane;2,2-dimethylpropane-1,3-diol;2,2-dimethylpropyl hexanoate;ethane-1,2-diol is CC(C)(CO)CO.CCCC.CCCCCC(=O)OCC(C)(C)C.OCCO.
What is the InChIKey of butane;2,2-dimethylpropane-1,3-diol;2,2-dimethylpropyl hexanoate;ethane-1,2-diol?
The InChIKey is VBALZAMKIWEPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2.C5H12O2.C4H10.C2H6O2/c1-5-6-7-8-10(12)13-9-11(2,3)4;1-5(2,3-6)4-7;1-3-4-2;3-1-2-4/h5-9H2,1-4H3;6-7H,3-4H2,1-2H3;3-4H2,1-2H3;3-4H,1-2H2.
What are the key properties of butane;2,2-dimethylpropane-1,3-diol;2,2-dimethylpropyl hexanoate;ethane-1,2-diol?
butane;2,2-dimethylpropane-1,3-diol;2,2-dimethylpropyl hexanoate;ethane-1,2-diol has a molecular weight of 410.64 g/mol, XLogP of 3.93, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2,2-dimethylpropane-1,3-diol;2,2-dimethylpropyl hexanoate;ethane-1,2-diol is sourced from PubChem (CID 173078579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).