1-O-(2-hydroxyethyl) 5-O-methyl 3-O-octan-3-yl 1,1,5-trimethylheptane-1,3,5-tricarboxylate

C24H44O7 — CID 20748203

IUPAC1-O-(2-hydroxyethyl) 5-O-methyl 3-O-octan-3-yl 1,1,5-trimethylheptane-1,3,5-tricarboxylate
SMILESCCCCCC(CC)OC(=O)C(CC(C)(C)C(=O)OCCO)CC(C)(CC)C(=O)OC
InChIInChI=1S/C24H44O7/c1-8-11-12-13-19(9-2)31-20(26)18(17-24(6,10-3)22(28)29-7)16-23(4,5)21(27)30-15-14-25/h18-19,25H,8-17H2,1-7H3
InChIKeyXZQYJKQJRMCDLD-UHFFFAOYSA-N
MW444.61 g/mol
LogP4.44
Rot. Bonds16

About 1-O-(2-hydroxyethyl) 5-O-methyl 3-O-octan-3-yl 1,1,5-trimethylheptane-1,3,5-tricarboxylate

1-O-(2-hydroxyethyl) 5-O-methyl 3-O-octan-3-yl 1,1,5-trimethylheptane-1,3,5-tricarboxylate (PubChem CID 20748203) has the molecular formula C24H44O7 and a molecular weight of 444.61 g/mol. Its IUPAC name is 1-O-(2-hydroxyethyl) 5-O-methyl 3-O-octan-3-yl 1,1,5-trimethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name1-O-(2-hydroxyethyl) 5-O-methyl 3-O-octan-3-yl 1,1,5-trimethylheptane-1,3,5-tricarboxylate
PubChem CID20748203
Molecular FormulaC24H44O7
Molecular Weight444.61 g/mol
Exact Mass444.31
IUPAC Name1-O-(2-hydroxyethyl) 5-O-methyl 3-O-octan-3-yl 1,1,5-trimethylheptane-1,3,5-tricarboxylate
SMILESCCCCCC(CC)OC(=O)C(CC(C)(C)C(=O)OCCO)CC(C)(CC)C(=O)OC
InChIInChI=1S/C24H44O7/c1-8-11-12-13-19(9-2)31-20(26)18(17-24(6,10-3)22(28)29-7)16-23(4,5)21(27)30-15-14-25/h18-19,25H,8-17H2,1-7H3
InChIKeyXZQYJKQJRMCDLD-UHFFFAOYSA-N
XLogP4.44
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hydroxyethyl) 5-O-methyl 3-O-octan-3-yl 1,1,5-trimethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 1-O-(2-hydroxyethyl) 5-O-methyl 3-O-octan-3-yl 1,1,5-trimethylheptane-1,3,5-tricarboxylate (CID 20748203) is 1-O-(2-hydroxyethyl) 5-O-methyl 3-O-octan-3-yl 1,1,5-trimethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 1-O-(2-hydroxyethyl) 5-O-methyl 3-O-octan-3-yl 1,1,5-trimethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 1-O-(2-hydroxyethyl) 5-O-methyl 3-O-octan-3-yl 1,1,5-trimethylheptane-1,3,5-tricarboxylate is CCCCCC(CC)OC(=O)C(CC(C)(C)C(=O)OCCO)CC(C)(CC)C(=O)OC.
What is the InChIKey of 1-O-(2-hydroxyethyl) 5-O-methyl 3-O-octan-3-yl 1,1,5-trimethylheptane-1,3,5-tricarboxylate?
The InChIKey is XZQYJKQJRMCDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O7/c1-8-11-12-13-19(9-2)31-20(26)18(17-24(6,10-3)22(28)29-7)16-23(4,5)21(27)30-15-14-25/h18-19,25H,8-17H2,1-7H3.
What are the key properties of 1-O-(2-hydroxyethyl) 5-O-methyl 3-O-octan-3-yl 1,1,5-trimethylheptane-1,3,5-tricarboxylate?
1-O-(2-hydroxyethyl) 5-O-methyl 3-O-octan-3-yl 1,1,5-trimethylheptane-1,3,5-tricarboxylate has a molecular weight of 444.61 g/mol, XLogP of 4.44, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hydroxyethyl) 5-O-methyl 3-O-octan-3-yl 1,1,5-trimethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 20748203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).