dibutyl nonanedioate;dicyclohexyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate;dioctyl benzene-1,3-dicarboxylate;dioctyl hexanedioate;2,2,2-trichloroethyl dihydrogen phosphate;tris(4-methylphenyl) phosphate

C130H201Cl3O28P2 — CID 174105907

IUPACdibutyl nonanedioate;dicyclohexyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate;dioctyl benzene-1,3-dicarboxylate;dioctyl hexanedioate;2,2,2-trichloroethyl dihydrogen phosphate;tris(4-methylphenyl) phosphate
SMILESCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC.CCCCCCCCOC(=O)c1cccc(C(=O)OCCCCCCCC)c1.CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.CCCCOC(=O)CCCCCCCC(=O)OCCCC.Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1.O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1.O=P(O)(O)OCC(Cl)(Cl)Cl
InChIInChI=1S/2C24H38O4.C22H42O4.C21H21O4P.C20H26O4.C17H32O4.C2H4Cl3O4P/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2;1-3-5-7-9-11-13-18-27-23(25)21-16-15-17-22(20-21)24(26)28-19-14-12-10-8-6-4-2;1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2;1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21;21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16;1-3-5-14-20-16(18)12-10-8-7-9-11-13-17(19)21-15-6-4-2;3-2(4,5)1-9-10(6,7)8/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;15-17,20H,3-14,18-19H2,1-2H3;3-20H2,1-2H3;4-15H,1-3H3;7-8,13-16H,1-6,9-12H2;3-15H2,1-2H3;1H2,(H2,6,7,8)
InChIKeyGHGNGFGFUJSYPG-UHFFFAOYSA-N
MW2380.32 g/mol
LogP36.59
Rot. Bonds77

About dibutyl nonanedioate;dicyclohexyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate;dioctyl benzene-1,3-dicarboxylate;dioctyl hexanedioate;2,2,2-trichloroethyl dihydrogen phosphate;tris(4-methylphenyl) phosphate

dibutyl nonanedioate;dicyclohexyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate;dioctyl benzene-1,3-dicarboxylate;dioctyl hexanedioate;2,2,2-trichloroethyl dihydrogen phosphate;tris(4-methylphenyl) phosphate (PubChem CID 174105907) has the molecular formula C130H201Cl3O28P2 and a molecular weight of 2380.32 g/mol. Its IUPAC name is dibutyl nonanedioate;dicyclohexyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate;dioctyl benzene-1,3-dicarboxylate;dioctyl hexanedioate;2,2,2-trichloroethyl dihydrogen phosphate;tris(4-methylphenyl) phosphate.

Molecular Properties

Compound Namedibutyl nonanedioate;dicyclohexyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate;dioctyl benzene-1,3-dicarboxylate;dioctyl hexanedioate;2,2,2-trichloroethyl dihydrogen phosphate;tris(4-methylphenyl) phosphate
PubChem CID174105907
Molecular FormulaC130H201Cl3O28P2
Molecular Weight2380.32 g/mol
Exact Mass2377.28
IUPAC Namedibutyl nonanedioate;dicyclohexyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate;dioctyl benzene-1,3-dicarboxylate;dioctyl hexanedioate;2,2,2-trichloroethyl dihydrogen phosphate;tris(4-methylphenyl) phosphate
SMILESCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC.CCCCCCCCOC(=O)c1cccc(C(=O)OCCCCCCCC)c1.CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.CCCCOC(=O)CCCCCCCC(=O)OCCCC.Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1.O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1.O=P(O)(O)OCC(Cl)(Cl)Cl
InChIInChI=1S/2C24H38O4.C22H42O4.C21H21O4P.C20H26O4.C17H32O4.C2H4Cl3O4P/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2;1-3-5-7-9-11-13-18-27-23(25)21-16-15-17-22(20-21)24(26)28-19-14-12-10-8-6-4-2;1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2;1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21;21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16;1-3-5-14-20-16(18)12-10-8-7-9-11-13-17(19)21-15-6-4-2;3-2(4,5)1-9-10(6,7)8/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;15-17,20H,3-14,18-19H2,1-2H3;3-20H2,1-2H3;4-15H,1-3H3;7-8,13-16H,1-6,9-12H2;3-15H2,1-2H3;1H2,(H2,6,7,8)
InChIKeyGHGNGFGFUJSYPG-UHFFFAOYSA-N
XLogP36.59
TPSA374.52 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds77
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002380.32
LogP ≤ 536.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze dibutyl nonanedioate;dicyclohexyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate;dioctyl benzene-1,3-dicarboxylate;dioctyl hexanedioate;2,2,2-trichloroethyl dihydrogen phosphate;tris(4-methylphenyl) phosphate with MolForge

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Related Compounds

2-O-cyclohexyl 1-O-undecyl benzene-1,2-dicarboxylate
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CID 175264378
3-O-(2-cyclohexylethyl) 1-O-hexyl benzene-1,3-dicarboxylate
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2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dicyclohexyl benzene-1,2-dicarboxylate
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cyclooctane;dioctyl benzene-1,2-dicarboxylate
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2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate
CID 175702840
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-O-(cyclopentylmethyl) 1-O-nonyl benzene-1,3-dicarboxylate
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dioctyl benzene-1,3-dicarboxylate;phthalic acid
CID 161370491
cyclohexane;dioctyl benzene-1,2-dicarboxylate;2-methoxy-2-methylpropane
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tritetradecyl benzene-1,2,4-tricarboxylate
CID 69497477

Frequently Asked Questions

What is the IUPAC name of dibutyl nonanedioate;dicyclohexyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate;dioctyl benzene-1,3-dicarboxylate;dioctyl hexanedioate;2,2,2-trichloroethyl dihydrogen phosphate;tris(4-methylphenyl) phosphate?
The IUPAC name of dibutyl nonanedioate;dicyclohexyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate;dioctyl benzene-1,3-dicarboxylate;dioctyl hexanedioate;2,2,2-trichloroethyl dihydrogen phosphate;tris(4-methylphenyl) phosphate (CID 174105907) is dibutyl nonanedioate;dicyclohexyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate;dioctyl benzene-1,3-dicarboxylate;dioctyl hexanedioate;2,2,2-trichloroethyl dihydrogen phosphate;tris(4-methylphenyl) phosphate.
What is the SMILES notation for dibutyl nonanedioate;dicyclohexyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate;dioctyl benzene-1,3-dicarboxylate;dioctyl hexanedioate;2,2,2-trichloroethyl dihydrogen phosphate;tris(4-methylphenyl) phosphate?
The canonical SMILES for dibutyl nonanedioate;dicyclohexyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate;dioctyl benzene-1,3-dicarboxylate;dioctyl hexanedioate;2,2,2-trichloroethyl dihydrogen phosphate;tris(4-methylphenyl) phosphate is CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC.CCCCCCCCOC(=O)c1cccc(C(=O)OCCCCCCCC)c1.CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.CCCCOC(=O)CCCCCCCC(=O)OCCCC.Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1.O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1.O=P(O)(O)OCC(Cl)(Cl)Cl.
What is the InChIKey of dibutyl nonanedioate;dicyclohexyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate;dioctyl benzene-1,3-dicarboxylate;dioctyl hexanedioate;2,2,2-trichloroethyl dihydrogen phosphate;tris(4-methylphenyl) phosphate?
The InChIKey is GHGNGFGFUJSYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H38O4.C22H42O4.C21H21O4P.C20H26O4.C17H32O4.C2H4Cl3O4P/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2;1-3-5-7-9-11-13-18-27-23(25)21-16-15-17-22(20-21)24(26)28-19-14-12-10-8-6-4-2;1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2;1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21;21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16;1-3-5-14-20-16(18)12-10-8-7-9-11-13-17(19)21-15-6-4-2;3-2(4,5)1-9-10(6,7)8/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;15-17,20H,3-14,18-19H2,1-2H3;3-20H2,1-2H3;4-15H,1-3H3;7-8,13-16H,1-6,9-12H2;3-15H2,1-2H3;1H2,(H2,6,7,8).
What are the key properties of dibutyl nonanedioate;dicyclohexyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate;dioctyl benzene-1,3-dicarboxylate;dioctyl hexanedioate;2,2,2-trichloroethyl dihydrogen phosphate;tris(4-methylphenyl) phosphate?
dibutyl nonanedioate;dicyclohexyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate;dioctyl benzene-1,3-dicarboxylate;dioctyl hexanedioate;2,2,2-trichloroethyl dihydrogen phosphate;tris(4-methylphenyl) phosphate has a molecular weight of 2380.32 g/mol, XLogP of 36.59, 77 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl nonanedioate;dicyclohexyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate;dioctyl benzene-1,3-dicarboxylate;dioctyl hexanedioate;2,2,2-trichloroethyl dihydrogen phosphate;tris(4-methylphenyl) phosphate is sourced from PubChem (CID 174105907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).