decanedioic acid;4-[(4-hydroxyphenyl)disulfanyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(2-phenylpropan-2-yl)phenol;10-O-[4-[[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]disulfanyl]phenyl] 1-O-[4-[2-[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] decanedioate

C121H128O19S4 — CID 159874478

IUPACdecanedioic acid;4-[(4-hydroxyphenyl)disulfanyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(2-phenylpropan-2-yl)phenol;10-O-[4-[[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]disulfanyl]phenyl] 1-O-[4-[2-[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] decanedioate
SMILESCC(C)(c1ccc(O)cc1)c1ccc(O)cc1.CC(C)(c1ccccc1)c1ccc(O)cc1.CC(C)(c1ccccc1)c1ccc(OC(=O)Oc2ccc(SSc3ccc(OC(=O)CCCCCCCCC(=O)Oc4ccc(C(C)(C)c5ccc(OC(=O)Oc6ccc(C(C)(C)c7ccccc7)cc6)cc5)cc4)cc3)cc2)cc1.O=C(O)CCCCCCCCC(=O)O.Oc1ccc(SSc2ccc(O)cc2)cc1
InChIInChI=1S/C69H68O10S2.C15H16O2.C15H16O.C12H10O2S2.C10H18O4/c1-67(2,49-19-13-11-14-20-49)51-27-35-57(36-28-51)76-65(72)77-59-39-31-54(32-40-59)69(5,6)53-25-33-55(34-26-53)74-63(70)23-17-9-7-8-10-18-24-64(71)75-56-41-45-61(46-42-56)80-81-62-47-43-60(44-48-62)79-66(73)78-58-37-29-52(30-38-58)68(3,4)50-21-15-12-16-22-50;1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13;13-9-1-5-11(6-2-9)15-16-12-7-3-10(14)4-8-12;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h11-16,19-22,25-48H,7-10,17-18,23-24H2,1-6H3;3-10,16-17H,1-2H3;3-11,16H,1-2H3;1-8,13-14H;1-8H2,(H,11,12)(H,13,14)
InChIKeyNSSOGVVRVRIKAQ-UHFFFAOYSA-N
MW2014.60 g/mol
LogP31.57
Rot. Bonds40

About decanedioic acid;4-[(4-hydroxyphenyl)disulfanyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(2-phenylpropan-2-yl)phenol;10-O-[4-[[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]disulfanyl]phenyl] 1-O-[4-[2-[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] decanedioate

decanedioic acid;4-[(4-hydroxyphenyl)disulfanyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(2-phenylpropan-2-yl)phenol;10-O-[4-[[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]disulfanyl]phenyl] 1-O-[4-[2-[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] decanedioate (PubChem CID 159874478) has the molecular formula C121H128O19S4 and a molecular weight of 2014.60 g/mol. Its IUPAC name is decanedioic acid;4-[(4-hydroxyphenyl)disulfanyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(2-phenylpropan-2-yl)phenol;10-O-[4-[[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]disulfanyl]phenyl] 1-O-[4-[2-[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] decanedioate.

Molecular Properties

Compound Namedecanedioic acid;4-[(4-hydroxyphenyl)disulfanyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(2-phenylpropan-2-yl)phenol;10-O-[4-[[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]disulfanyl]phenyl] 1-O-[4-[2-[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] decanedioate
PubChem CID159874478
Molecular FormulaC121H128O19S4
Molecular Weight2014.60 g/mol
Exact Mass2012.79
IUPAC Namedecanedioic acid;4-[(4-hydroxyphenyl)disulfanyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(2-phenylpropan-2-yl)phenol;10-O-[4-[[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]disulfanyl]phenyl] 1-O-[4-[2-[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] decanedioate
SMILESCC(C)(c1ccc(O)cc1)c1ccc(O)cc1.CC(C)(c1ccccc1)c1ccc(O)cc1.CC(C)(c1ccccc1)c1ccc(OC(=O)Oc2ccc(SSc3ccc(OC(=O)CCCCCCCCC(=O)Oc4ccc(C(C)(C)c5ccc(OC(=O)Oc6ccc(C(C)(C)c7ccccc7)cc6)cc5)cc4)cc3)cc2)cc1.O=C(O)CCCCCCCCC(=O)O.Oc1ccc(SSc2ccc(O)cc2)cc1
InChIInChI=1S/C69H68O10S2.C15H16O2.C15H16O.C12H10O2S2.C10H18O4/c1-67(2,49-19-13-11-14-20-49)51-27-35-57(36-28-51)76-65(72)77-59-39-31-54(32-40-59)69(5,6)53-25-33-55(34-26-53)74-63(70)23-17-9-7-8-10-18-24-64(71)75-56-41-45-61(46-42-56)80-81-62-47-43-60(44-48-62)79-66(73)78-58-37-29-52(30-38-58)68(3,4)50-21-15-12-16-22-50;1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13;13-9-1-5-11(6-2-9)15-16-12-7-3-10(14)4-8-12;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h11-16,19-22,25-48H,7-10,17-18,23-24H2,1-6H3;3-10,16-17H,1-2H3;3-11,16H,1-2H3;1-8,13-14H;1-8H2,(H,11,12)(H,13,14)
InChIKeyNSSOGVVRVRIKAQ-UHFFFAOYSA-N
XLogP31.57
TPSA299.41 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds40
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002014.60
LogP ≤ 531.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze decanedioic acid;4-[(4-hydroxyphenyl)disulfanyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(2-phenylpropan-2-yl)phenol;10-O-[4-[[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]disulfanyl]phenyl] 1-O-[4-[2-[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] decanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of decanedioic acid;4-[(4-hydroxyphenyl)disulfanyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(2-phenylpropan-2-yl)phenol;10-O-[4-[[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]disulfanyl]phenyl] 1-O-[4-[2-[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] decanedioate?
The IUPAC name of decanedioic acid;4-[(4-hydroxyphenyl)disulfanyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(2-phenylpropan-2-yl)phenol;10-O-[4-[[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]disulfanyl]phenyl] 1-O-[4-[2-[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] decanedioate (CID 159874478) is decanedioic acid;4-[(4-hydroxyphenyl)disulfanyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(2-phenylpropan-2-yl)phenol;10-O-[4-[[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]disulfanyl]phenyl] 1-O-[4-[2-[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] decanedioate.
What is the SMILES notation for decanedioic acid;4-[(4-hydroxyphenyl)disulfanyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(2-phenylpropan-2-yl)phenol;10-O-[4-[[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]disulfanyl]phenyl] 1-O-[4-[2-[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] decanedioate?
The canonical SMILES for decanedioic acid;4-[(4-hydroxyphenyl)disulfanyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(2-phenylpropan-2-yl)phenol;10-O-[4-[[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]disulfanyl]phenyl] 1-O-[4-[2-[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] decanedioate is CC(C)(c1ccc(O)cc1)c1ccc(O)cc1.CC(C)(c1ccccc1)c1ccc(O)cc1.CC(C)(c1ccccc1)c1ccc(OC(=O)Oc2ccc(SSc3ccc(OC(=O)CCCCCCCCC(=O)Oc4ccc(C(C)(C)c5ccc(OC(=O)Oc6ccc(C(C)(C)c7ccccc7)cc6)cc5)cc4)cc3)cc2)cc1.O=C(O)CCCCCCCCC(=O)O.Oc1ccc(SSc2ccc(O)cc2)cc1.
What is the InChIKey of decanedioic acid;4-[(4-hydroxyphenyl)disulfanyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(2-phenylpropan-2-yl)phenol;10-O-[4-[[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]disulfanyl]phenyl] 1-O-[4-[2-[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] decanedioate?
The InChIKey is NSSOGVVRVRIKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H68O10S2.C15H16O2.C15H16O.C12H10O2S2.C10H18O4/c1-67(2,49-19-13-11-14-20-49)51-27-35-57(36-28-51)76-65(72)77-59-39-31-54(32-40-59)69(5,6)53-25-33-55(34-26-53)74-63(70)23-17-9-7-8-10-18-24-64(71)75-56-41-45-61(46-42-56)80-81-62-47-43-60(44-48-62)79-66(73)78-58-37-29-52(30-38-58)68(3,4)50-21-15-12-16-22-50;1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13;13-9-1-5-11(6-2-9)15-16-12-7-3-10(14)4-8-12;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h11-16,19-22,25-48H,7-10,17-18,23-24H2,1-6H3;3-10,16-17H,1-2H3;3-11,16H,1-2H3;1-8,13-14H;1-8H2,(H,11,12)(H,13,14).
What are the key properties of decanedioic acid;4-[(4-hydroxyphenyl)disulfanyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(2-phenylpropan-2-yl)phenol;10-O-[4-[[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]disulfanyl]phenyl] 1-O-[4-[2-[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] decanedioate?
decanedioic acid;4-[(4-hydroxyphenyl)disulfanyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(2-phenylpropan-2-yl)phenol;10-O-[4-[[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]disulfanyl]phenyl] 1-O-[4-[2-[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] decanedioate has a molecular weight of 2014.60 g/mol, XLogP of 31.57, 40 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for decanedioic acid;4-[(4-hydroxyphenyl)disulfanyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(2-phenylpropan-2-yl)phenol;10-O-[4-[[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]disulfanyl]phenyl] 1-O-[4-[2-[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] decanedioate is sourced from PubChem (CID 159874478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).