octyl 8-(3-octyloxiran-2-yl)octanoate;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;1,2-xylene

C52H92O10 — CID 90714692

IUPACoctyl 8-(3-octyloxiran-2-yl)octanoate;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;1,2-xylene
SMILESCCCCCCCCOC(=O)CCCCCCCC1OC1CCCCCCCC.CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC.Cc1ccccc1C
InChIInChI=1S/C26H50O3.C18H32O7.C8H10/c1-3-5-7-9-12-16-20-24-25(29-24)21-17-13-11-14-18-22-26(27)28-23-19-15-10-8-6-4-2;1-4-7-10-23-15(19)13-18(22,17(21)25-12-9-6-3)14-16(20)24-11-8-5-2;1-7-5-3-4-6-8(7)2/h24-25H,3-23H2,1-2H3;22H,4-14H2,1-3H3;3-6H,1-2H3
InChIKeyKHXYUQKAQSGWAT-UHFFFAOYSA-N
MW877.30 g/mol
LogP12.97
Rot. Bonds36

About octyl 8-(3-octyloxiran-2-yl)octanoate;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;1,2-xylene

octyl 8-(3-octyloxiran-2-yl)octanoate;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;1,2-xylene (PubChem CID 90714692) has the molecular formula C52H92O10 and a molecular weight of 877.30 g/mol. Its IUPAC name is octyl 8-(3-octyloxiran-2-yl)octanoate;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;1,2-xylene.

Molecular Properties

Compound Nameoctyl 8-(3-octyloxiran-2-yl)octanoate;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;1,2-xylene
PubChem CID90714692
Molecular FormulaC52H92O10
Molecular Weight877.30 g/mol
Exact Mass876.67
IUPAC Nameoctyl 8-(3-octyloxiran-2-yl)octanoate;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;1,2-xylene
SMILESCCCCCCCCOC(=O)CCCCCCCC1OC1CCCCCCCC.CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC.Cc1ccccc1C
InChIInChI=1S/C26H50O3.C18H32O7.C8H10/c1-3-5-7-9-12-16-20-24-25(29-24)21-17-13-11-14-18-22-26(27)28-23-19-15-10-8-6-4-2;1-4-7-10-23-15(19)13-18(22,17(21)25-12-9-6-3)14-16(20)24-11-8-5-2;1-7-5-3-4-6-8(7)2/h24-25H,3-23H2,1-2H3;22H,4-14H2,1-3H3;3-6H,1-2H3
InChIKeyKHXYUQKAQSGWAT-UHFFFAOYSA-N
XLogP12.97
TPSA137.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds36
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.30
LogP ≤ 512.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze octyl 8-(3-octyloxiran-2-yl)octanoate;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;1,2-xylene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of octyl 8-(3-octyloxiran-2-yl)octanoate;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;1,2-xylene?
The IUPAC name of octyl 8-(3-octyloxiran-2-yl)octanoate;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;1,2-xylene (CID 90714692) is octyl 8-(3-octyloxiran-2-yl)octanoate;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;1,2-xylene.
What is the SMILES notation for octyl 8-(3-octyloxiran-2-yl)octanoate;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;1,2-xylene?
The canonical SMILES for octyl 8-(3-octyloxiran-2-yl)octanoate;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;1,2-xylene is CCCCCCCCOC(=O)CCCCCCCC1OC1CCCCCCCC.CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC.Cc1ccccc1C.
What is the InChIKey of octyl 8-(3-octyloxiran-2-yl)octanoate;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;1,2-xylene?
The InChIKey is KHXYUQKAQSGWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O3.C18H32O7.C8H10/c1-3-5-7-9-12-16-20-24-25(29-24)21-17-13-11-14-18-22-26(27)28-23-19-15-10-8-6-4-2;1-4-7-10-23-15(19)13-18(22,17(21)25-12-9-6-3)14-16(20)24-11-8-5-2;1-7-5-3-4-6-8(7)2/h24-25H,3-23H2,1-2H3;22H,4-14H2,1-3H3;3-6H,1-2H3.
What are the key properties of octyl 8-(3-octyloxiran-2-yl)octanoate;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;1,2-xylene?
octyl 8-(3-octyloxiran-2-yl)octanoate;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;1,2-xylene has a molecular weight of 877.30 g/mol, XLogP of 12.97, 36 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 8-(3-octyloxiran-2-yl)octanoate;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;1,2-xylene is sourced from PubChem (CID 90714692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).