triethyl 1-hydroxy-2-(3,7,11-trimethyldodecoxy)ethane-1,1,2-tricarboxylate

C26H48O8 — CID 139655789

IUPACtriethyl 1-hydroxy-2-(3,7,11-trimethyldodecoxy)ethane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(OCCC(C)CCCC(C)CCCC(C)C)C(O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C26H48O8/c1-8-31-23(27)22(26(30,24(28)32-9-2)25(29)33-10-3)34-18-17-21(7)16-12-15-20(6)14-11-13-19(4)5/h19-22,30H,8-18H2,1-7H3
InChIKeyCAXOWDSLZRNYNR-UHFFFAOYSA-N
MW488.66 g/mol
LogP4.45
Rot. Bonds19

About triethyl 1-hydroxy-2-(3,7,11-trimethyldodecoxy)ethane-1,1,2-tricarboxylate

triethyl 1-hydroxy-2-(3,7,11-trimethyldodecoxy)ethane-1,1,2-tricarboxylate (PubChem CID 139655789) has the molecular formula C26H48O8 and a molecular weight of 488.66 g/mol. Its IUPAC name is triethyl 1-hydroxy-2-(3,7,11-trimethyldodecoxy)ethane-1,1,2-tricarboxylate.

Molecular Properties

Compound Nametriethyl 1-hydroxy-2-(3,7,11-trimethyldodecoxy)ethane-1,1,2-tricarboxylate
PubChem CID139655789
Molecular FormulaC26H48O8
Molecular Weight488.66 g/mol
Exact Mass488.33
IUPAC Nametriethyl 1-hydroxy-2-(3,7,11-trimethyldodecoxy)ethane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(OCCC(C)CCCC(C)CCCC(C)C)C(O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C26H48O8/c1-8-31-23(27)22(26(30,24(28)32-9-2)25(29)33-10-3)34-18-17-21(7)16-12-15-20(6)14-11-13-19(4)5/h19-22,30H,8-18H2,1-7H3
InChIKeyCAXOWDSLZRNYNR-UHFFFAOYSA-N
XLogP4.45
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.66
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-(3,7-dimethyloctyl) 3-O-ethyl 2,2-diethylpropanedioate
CID 91725837
3,7,11,15-tetramethylhexadecyl 2-hydroxy-2-methylpropanoate
CID 166505156
3,7-dimethyloctyl pentanoate
CID 3022687
1-O-(3,7-dimethyloctyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91691790
[(3R)-3,7-dimethyloctyl] octadecanoate
CID 98525173
3,7,11,15-tetramethylhexadecyl octanoate
CID 87585610
ethyl 2-(4-methylpentoxy)pentanoate
CID 83037799
7-O-(3,7-dimethyloctyl) 1-O-octyl heptanedioate
CID 91718434
decyl 2-[2-(3,7-dimethyloctoxy)-2-oxoethoxy]acetate
CID 91714977
ethyl 3-hydroxy-3,7-dimethyloctanoate
CID 3020061
tris(3,7,11-trimethyldodecyl) phosphate
CID 54444487
2-ethoxycarbonyl-2-ethyl-6-methylheptanoic acid
CID 103974556

Frequently Asked Questions

What is the IUPAC name of triethyl 1-hydroxy-2-(3,7,11-trimethyldodecoxy)ethane-1,1,2-tricarboxylate?
The IUPAC name of triethyl 1-hydroxy-2-(3,7,11-trimethyldodecoxy)ethane-1,1,2-tricarboxylate (CID 139655789) is triethyl 1-hydroxy-2-(3,7,11-trimethyldodecoxy)ethane-1,1,2-tricarboxylate.
What is the SMILES notation for triethyl 1-hydroxy-2-(3,7,11-trimethyldodecoxy)ethane-1,1,2-tricarboxylate?
The canonical SMILES for triethyl 1-hydroxy-2-(3,7,11-trimethyldodecoxy)ethane-1,1,2-tricarboxylate is CCOC(=O)C(OCCC(C)CCCC(C)CCCC(C)C)C(O)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl 1-hydroxy-2-(3,7,11-trimethyldodecoxy)ethane-1,1,2-tricarboxylate?
The InChIKey is CAXOWDSLZRNYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O8/c1-8-31-23(27)22(26(30,24(28)32-9-2)25(29)33-10-3)34-18-17-21(7)16-12-15-20(6)14-11-13-19(4)5/h19-22,30H,8-18H2,1-7H3.
What are the key properties of triethyl 1-hydroxy-2-(3,7,11-trimethyldodecoxy)ethane-1,1,2-tricarboxylate?
triethyl 1-hydroxy-2-(3,7,11-trimethyldodecoxy)ethane-1,1,2-tricarboxylate has a molecular weight of 488.66 g/mol, XLogP of 4.45, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 1-hydroxy-2-(3,7,11-trimethyldodecoxy)ethane-1,1,2-tricarboxylate is sourced from PubChem (CID 139655789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).