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

C71H128O15 — CID 91024055

IUPACdibutyl decanedioate;formaldehyde;octyl 8-(3-octyloxiran-2-yl)octanoate;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;1,2-xylene
SMILESC=O.CCCCCCCCOC(=O)CCCCCCCC1OC1CCCCCCCC.CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC.CCCCOC(=O)CCCCCCCCC(=O)OCCCC.Cc1ccccc1C
InChIInChI=1S/C26H50O3.C18H32O7.C18H34O4.C8H10.CH2O/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;1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2;1-7-5-3-4-6-8(7)2;1-2/h24-25H,3-23H2,1-2H3;22H,4-14H2,1-3H3;3-16H2,1-2H3;3-6H,1-2H3;1H2
InChIKeyLNWITMFCJLFRMC-UHFFFAOYSA-N
MW1221.79 g/mol
LogP17.58
Rot. Bonds51

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

dibutyl decanedioate;formaldehyde;octyl 8-(3-octyloxiran-2-yl)octanoate;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;1,2-xylene (PubChem CID 91024055) has the molecular formula C71H128O15 and a molecular weight of 1221.79 g/mol. Its IUPAC name is dibutyl decanedioate;formaldehyde;octyl 8-(3-octyloxiran-2-yl)octanoate;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;1,2-xylene.

Molecular Properties

Compound Namedibutyl decanedioate;formaldehyde;octyl 8-(3-octyloxiran-2-yl)octanoate;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;1,2-xylene
PubChem CID91024055
Molecular FormulaC71H128O15
Molecular Weight1221.79 g/mol
Exact Mass1220.93
IUPAC Namedibutyl decanedioate;formaldehyde;octyl 8-(3-octyloxiran-2-yl)octanoate;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;1,2-xylene
SMILESC=O.CCCCCCCCOC(=O)CCCCCCCC1OC1CCCCCCCC.CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC.CCCCOC(=O)CCCCCCCCC(=O)OCCCC.Cc1ccccc1C
InChIInChI=1S/C26H50O3.C18H32O7.C18H34O4.C8H10.CH2O/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;1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2;1-7-5-3-4-6-8(7)2;1-2/h24-25H,3-23H2,1-2H3;22H,4-14H2,1-3H3;3-16H2,1-2H3;3-6H,1-2H3;1H2
InChIKeyLNWITMFCJLFRMC-UHFFFAOYSA-N
XLogP17.58
TPSA207.63 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds51
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001221.79
LogP ≤ 517.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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'}

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Frequently Asked Questions

What is the IUPAC name of dibutyl decanedioate;formaldehyde;octyl 8-(3-octyloxiran-2-yl)octanoate;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;1,2-xylene?
The IUPAC name of dibutyl decanedioate;formaldehyde;octyl 8-(3-octyloxiran-2-yl)octanoate;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;1,2-xylene (CID 91024055) is dibutyl decanedioate;formaldehyde;octyl 8-(3-octyloxiran-2-yl)octanoate;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;1,2-xylene.
What is the SMILES notation for dibutyl decanedioate;formaldehyde;octyl 8-(3-octyloxiran-2-yl)octanoate;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;1,2-xylene?
The canonical SMILES for dibutyl decanedioate;formaldehyde;octyl 8-(3-octyloxiran-2-yl)octanoate;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;1,2-xylene is C=O.CCCCCCCCOC(=O)CCCCCCCC1OC1CCCCCCCC.CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC.CCCCOC(=O)CCCCCCCCC(=O)OCCCC.Cc1ccccc1C.
What is the InChIKey of dibutyl decanedioate;formaldehyde;octyl 8-(3-octyloxiran-2-yl)octanoate;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;1,2-xylene?
The InChIKey is LNWITMFCJLFRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O3.C18H32O7.C18H34O4.C8H10.CH2O/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;1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2;1-7-5-3-4-6-8(7)2;1-2/h24-25H,3-23H2,1-2H3;22H,4-14H2,1-3H3;3-16H2,1-2H3;3-6H,1-2H3;1H2.
What are the key properties of dibutyl decanedioate;formaldehyde;octyl 8-(3-octyloxiran-2-yl)octanoate;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;1,2-xylene?
dibutyl decanedioate;formaldehyde;octyl 8-(3-octyloxiran-2-yl)octanoate;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;1,2-xylene has a molecular weight of 1221.79 g/mol, XLogP of 17.58, 51 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl decanedioate;formaldehyde;octyl 8-(3-octyloxiran-2-yl)octanoate;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;1,2-xylene is sourced from PubChem (CID 91024055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).