triethyl 1-hydroxy-2-[4-(4-phenylbutoxy)butoxy]ethane-1,1,2-tricarboxylate

C25H38O9 — CID 139655703

IUPACtriethyl 1-hydroxy-2-[4-(4-phenylbutoxy)butoxy]ethane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(OCCCCOCCCCc1ccccc1)C(O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H38O9/c1-4-31-22(26)21(25(29,23(27)32-5-2)24(28)33-6-3)34-19-13-12-18-30-17-11-10-16-20-14-8-7-9-15-20/h7-9,14-15,21,29H,4-6,10-13,16-19H2,1-3H3
InChIKeyOOKPAWNAHUUOIV-UHFFFAOYSA-N
MW482.57 g/mol
LogP2.61
Rot. Bonds18

About triethyl 1-hydroxy-2-[4-(4-phenylbutoxy)butoxy]ethane-1,1,2-tricarboxylate

triethyl 1-hydroxy-2-[4-(4-phenylbutoxy)butoxy]ethane-1,1,2-tricarboxylate (PubChem CID 139655703) has the molecular formula C25H38O9 and a molecular weight of 482.57 g/mol. Its IUPAC name is triethyl 1-hydroxy-2-[4-(4-phenylbutoxy)butoxy]ethane-1,1,2-tricarboxylate.

Molecular Properties

Compound Nametriethyl 1-hydroxy-2-[4-(4-phenylbutoxy)butoxy]ethane-1,1,2-tricarboxylate
PubChem CID139655703
Molecular FormulaC25H38O9
Molecular Weight482.57 g/mol
Exact Mass482.25
IUPAC Nametriethyl 1-hydroxy-2-[4-(4-phenylbutoxy)butoxy]ethane-1,1,2-tricarboxylate
SMILESCCOC(=O)C(OCCCCOCCCCc1ccccc1)C(O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H38O9/c1-4-31-22(26)21(25(29,23(27)32-5-2)24(28)33-6-3)34-19-13-12-18-30-17-11-10-16-20-14-8-7-9-15-20/h7-9,14-15,21,29H,4-6,10-13,16-19H2,1-3H3
InChIKeyOOKPAWNAHUUOIV-UHFFFAOYSA-N
XLogP2.61
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(9-phenylnonoxy)ethane-1,1,2-tricarboxylate
CID 139655831
triethyl 1-hydroxy-2-[4-(4-phenoxyphenoxy)butoxy]ethane-1,1,2-tricarboxylate
CID 139655757
ethyl (2R)-3-(4-hydroxyphenyl)-2-(4-phenylbutoxy)propanoate
CID 86587076
1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
CID 91710074
10-butoxydecylbenzene
CID 151496754
14-propoxytetradecylbenzene
CID 126562833
5-pentoxypentylbenzene
CID 19046566
4-octadecoxybutylbenzene
CID 70977182
6-propoxyhexylbenzene
CID 54255597
ethyl 6-phenylhexyl carbonate
CID 67250774
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321
butylbenzene;ethyl carbamate
CID 175305774

Frequently Asked Questions

What is the IUPAC name of triethyl 1-hydroxy-2-[4-(4-phenylbutoxy)butoxy]ethane-1,1,2-tricarboxylate?
The IUPAC name of triethyl 1-hydroxy-2-[4-(4-phenylbutoxy)butoxy]ethane-1,1,2-tricarboxylate (CID 139655703) is triethyl 1-hydroxy-2-[4-(4-phenylbutoxy)butoxy]ethane-1,1,2-tricarboxylate.
What is the SMILES notation for triethyl 1-hydroxy-2-[4-(4-phenylbutoxy)butoxy]ethane-1,1,2-tricarboxylate?
The canonical SMILES for triethyl 1-hydroxy-2-[4-(4-phenylbutoxy)butoxy]ethane-1,1,2-tricarboxylate is CCOC(=O)C(OCCCCOCCCCc1ccccc1)C(O)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl 1-hydroxy-2-[4-(4-phenylbutoxy)butoxy]ethane-1,1,2-tricarboxylate?
The InChIKey is OOKPAWNAHUUOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O9/c1-4-31-22(26)21(25(29,23(27)32-5-2)24(28)33-6-3)34-19-13-12-18-30-17-11-10-16-20-14-8-7-9-15-20/h7-9,14-15,21,29H,4-6,10-13,16-19H2,1-3H3.
What are the key properties of triethyl 1-hydroxy-2-[4-(4-phenylbutoxy)butoxy]ethane-1,1,2-tricarboxylate?
triethyl 1-hydroxy-2-[4-(4-phenylbutoxy)butoxy]ethane-1,1,2-tricarboxylate has a molecular weight of 482.57 g/mol, XLogP of 2.61, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 1-hydroxy-2-[4-(4-phenylbutoxy)butoxy]ethane-1,1,2-tricarboxylate is sourced from PubChem (CID 139655703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).