3-O-hexyl 1-O,5-O-bis(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

C24H44O8 — CID 59861880

IUPAC3-O-hexyl 1-O,5-O-bis(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCCCCCOC(=O)C(C)(CC(C)(C)C(=O)OCCO)CC(C)(CC)C(=O)OCCO
InChIInChI=1S/C24H44O8/c1-7-9-10-11-14-30-21(29)24(6,17-22(3,4)19(27)31-15-12-25)18-23(5,8-2)20(28)32-16-13-26/h25-26H,7-18H2,1-6H3
InChIKeyLTIYONZIFKHCMZ-UHFFFAOYSA-N
MW460.61 g/mol
LogP3.41
Rot. Bonds17

About 3-O-hexyl 1-O,5-O-bis(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

3-O-hexyl 1-O,5-O-bis(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 59861880) has the molecular formula C24H44O8 and a molecular weight of 460.61 g/mol. Its IUPAC name is 3-O-hexyl 1-O,5-O-bis(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name3-O-hexyl 1-O,5-O-bis(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
PubChem CID59861880
Molecular FormulaC24H44O8
Molecular Weight460.61 g/mol
Exact Mass460.30
IUPAC Name3-O-hexyl 1-O,5-O-bis(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCCCCCOC(=O)C(C)(CC(C)(C)C(=O)OCCO)CC(C)(CC)C(=O)OCCO
InChIInChI=1S/C24H44O8/c1-7-9-10-11-14-30-21(29)24(6,17-22(3,4)19(27)31-15-12-25)18-23(5,8-2)20(28)32-16-13-26/h25-26H,7-18H2,1-6H3
InChIKeyLTIYONZIFKHCMZ-UHFFFAOYSA-N
XLogP3.41
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 53.41
H-Bond Donors ≤ 52
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'}

Analyze 3-O-hexyl 1-O,5-O-bis(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate with MolForge

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Related Compounds

tridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 140793344
5-O-[6-[4,6-bis(decoxycarbonyl)-2-(5-decoxy-2-decoxycarbonyl-2,4,4-trimethyl-5-oxopentyl)-2,4,6-trimethyloctanoyl]oxyhexyl] 1-O,3-O,7-O-tris-decyl 9-O-nonyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
CID 155784375
triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate
CID 58163422
pentadecabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 176637682
1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 157284410
octadecyl 2-(hydroxymethyl)-2-methylbutanoate
CID 58709243
CID 157301923
CID 157301923
tris[2-(dibutylamino)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 134463645
1-O-(2-hydroxyethyl) 5-O-(2,2,2-tribromoethyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 59343000
1-O-(2-hydroxyethyl) 3-O-octadecyl 2,2-dimethylpropanedioate
CID 153438657
butyl 2-(2-ethyl-5-hydroxy-2-methyl-3-oxopentyl)-7-hydroxy-2,4,4-trimethyl-5-oxoheptanoate
CID 58133001
tridecyl 2,2-dimethylbutanoate
CID 59651442

Frequently Asked Questions

What is the IUPAC name of 3-O-hexyl 1-O,5-O-bis(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 3-O-hexyl 1-O,5-O-bis(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 59861880) is 3-O-hexyl 1-O,5-O-bis(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 3-O-hexyl 1-O,5-O-bis(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 3-O-hexyl 1-O,5-O-bis(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is CCCCCCOC(=O)C(C)(CC(C)(C)C(=O)OCCO)CC(C)(CC)C(=O)OCCO.
What is the InChIKey of 3-O-hexyl 1-O,5-O-bis(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The InChIKey is LTIYONZIFKHCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O8/c1-7-9-10-11-14-30-21(29)24(6,17-22(3,4)19(27)31-15-12-25)18-23(5,8-2)20(28)32-16-13-26/h25-26H,7-18H2,1-6H3.
What are the key properties of 3-O-hexyl 1-O,5-O-bis(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
3-O-hexyl 1-O,5-O-bis(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 460.61 g/mol, XLogP of 3.41, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-hexyl 1-O,5-O-bis(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 59861880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).