triethyl 1-hydroxy-2-(9-phenylnonoxy)ethane-1,1,2-tricarboxylate

C26H40O8 — CID 139655831

IUPACtriethyl 1-hydroxy-2-(9-phenylnonoxy)ethane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(OCCCCCCCCCc1ccccc1)C(O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C26H40O8/c1-4-31-23(27)22(26(30,24(28)32-5-2)25(29)33-6-3)34-20-16-11-9-7-8-10-13-17-21-18-14-12-15-19-21/h12,14-15,18-19,22,30H,4-11,13,16-17,20H2,1-3H3
InChIKeyBJXDITFFXSPLER-UHFFFAOYSA-N
MW480.60 g/mol
LogP3.77
Rot. Bonds18

About triethyl 1-hydroxy-2-(9-phenylnonoxy)ethane-1,1,2-tricarboxylate

triethyl 1-hydroxy-2-(9-phenylnonoxy)ethane-1,1,2-tricarboxylate (PubChem CID 139655831) has the molecular formula C26H40O8 and a molecular weight of 480.60 g/mol. Its IUPAC name is triethyl 1-hydroxy-2-(9-phenylnonoxy)ethane-1,1,2-tricarboxylate.

Molecular Properties

Compound Nametriethyl 1-hydroxy-2-(9-phenylnonoxy)ethane-1,1,2-tricarboxylate
PubChem CID139655831
Molecular FormulaC26H40O8
Molecular Weight480.60 g/mol
Exact Mass480.27
IUPAC Nametriethyl 1-hydroxy-2-(9-phenylnonoxy)ethane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(OCCCCCCCCCc1ccccc1)C(O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C26H40O8/c1-4-31-23(27)22(26(30,24(28)32-5-2)25(29)33-6-3)34-20-16-11-9-7-8-10-13-17-21-18-14-12-15-19-21/h12,14-15,18-19,22,30H,4-11,13,16-17,20H2,1-3H3
InChIKeyBJXDITFFXSPLER-UHFFFAOYSA-N
XLogP3.77
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

triethyl 1-hydroxy-2-[4-(4-phenylbutoxy)butoxy]ethane-1,1,2-tricarboxylate
CID 139655703
triethyl 1-hydroxy-2-[4-(4-phenoxyphenoxy)butoxy]ethane-1,1,2-tricarboxylate
CID 139655757
ethyl 6-phenylhexyl carbonate
CID 67250774
ethyl (2R)-3-(4-hydroxyphenyl)-2-(4-phenylbutoxy)propanoate
CID 86587076
1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
CID 91710074
(2S)-2-ethoxycarbonyl-10-phenyldecanoic acid
CID 129394808
heptyl 7-phenylheptyl carbonate
CID 67251382
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321
butylbenzene;ethyl carbamate
CID 175305774
ethyl 2-cyano-2-hydroxy-4-phenylbutanoate
CID 139254749
diethyl 2-amino-2-(2-phenylethyl)propanedioate
CID 142661399
ethyl (2S)-2-diethoxyphosphoryl-2-(3-phenylpropoxy)acetate
CID 91246186

Frequently Asked Questions

What is the IUPAC name of triethyl 1-hydroxy-2-(9-phenylnonoxy)ethane-1,1,2-tricarboxylate?
The IUPAC name of triethyl 1-hydroxy-2-(9-phenylnonoxy)ethane-1,1,2-tricarboxylate (CID 139655831) is triethyl 1-hydroxy-2-(9-phenylnonoxy)ethane-1,1,2-tricarboxylate.
What is the SMILES notation for triethyl 1-hydroxy-2-(9-phenylnonoxy)ethane-1,1,2-tricarboxylate?
The canonical SMILES for triethyl 1-hydroxy-2-(9-phenylnonoxy)ethane-1,1,2-tricarboxylate is CCOC(=O)C(OCCCCCCCCCc1ccccc1)C(O)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl 1-hydroxy-2-(9-phenylnonoxy)ethane-1,1,2-tricarboxylate?
The InChIKey is BJXDITFFXSPLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O8/c1-4-31-23(27)22(26(30,24(28)32-5-2)25(29)33-6-3)34-20-16-11-9-7-8-10-13-17-21-18-14-12-15-19-21/h12,14-15,18-19,22,30H,4-11,13,16-17,20H2,1-3H3.
What are the key properties of triethyl 1-hydroxy-2-(9-phenylnonoxy)ethane-1,1,2-tricarboxylate?
triethyl 1-hydroxy-2-(9-phenylnonoxy)ethane-1,1,2-tricarboxylate has a molecular weight of 480.60 g/mol, XLogP of 3.77, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 1-hydroxy-2-(9-phenylnonoxy)ethane-1,1,2-tricarboxylate is sourced from PubChem (CID 139655831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).