butanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanoate;2-[2-hydroxy-4-(N-naphthalen-1-yl-4-pentoxyanilino)phenyl]-4-[2-hydroxy-4-[naphthalen-1-yl(phenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;[3-(3-methylsulfanylpropanoyloxy)-2-[[3-(3-methylsulfanylpropanoyloxy)-2,2-bis(3-methylsulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-methylsulfanylpropanoyloxymethyl)propyl] 3-methylsulfanylpropanoate

C102H126N2O25S6 — CID 159159278

About butanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanoate;2-[2-hydroxy-4-(N-naphthalen-1-yl-4-pentoxyanilino)phenyl]-4-[2-hydroxy-4-[naphthalen-1-yl(phenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;[3-(3-methylsulfanylpropanoyloxy)-2-[[3-(3-methylsulfanylpropanoyloxy)-2,2-bis(3-methylsulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-methylsulfanylpropanoyloxymethyl)propyl] 3-methylsulfanylpropanoate

butanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanoate;2-[2-hydroxy-4-(N-naphthalen-1-yl-4-pentoxyanilino)phenyl]-4-[2-hydroxy-4-[naphthalen-1-yl(phenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;[3-(3-methylsulfanylpropanoyloxy)-2-[[3-(3-methylsulfanylpropanoyloxy)-2,2-bis(3-methylsulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-methylsulfanylpropanoyloxymethyl)propyl] 3-methylsulfanylpropanoate (PubChem CID 159159278) has the molecular formula C102H126N2O25S6 and a molecular weight of 1972.52 g/mol. Its IUPAC name is butanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanoate;2-[2-hydroxy-4-(N-naphthalen-1-yl-4-pentoxyanilino)phenyl]-4-[2-hydroxy-4-[naphthalen-1-yl(phenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;[3-(3-methylsulfanylpropanoyloxy)-2-[[3-(3-methylsulfanylpropanoyloxy)-2,2-bis(3-methylsulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-methylsulfanylpropanoyloxymethyl)propyl] 3-methylsulfanylpropanoate.

Molecular Properties

• Compound Name: butanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanoate;2-[2-hydroxy-4-(N-naphthalen-1-yl-4-pentoxyanilino)phenyl]-4-[2-hydroxy-4-[naphthalen-1-yl(phenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;[3-(3-methylsulfanylpropanoyloxy)-2-[[3-(3-methylsulfanylpropanoyloxy)-2,2-bis(3-methylsulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-methylsulfanylpropanoyloxymethyl)propyl] 3-methylsulfanylpropanoate
• PubChem CID: 159159278
• Molecular Formula: C102H126N2O25S6
• Molecular Weight: 1972.52 g/mol
• Exact Mass: 1970.70
• IUPAC Name: butanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanoate;2-[2-hydroxy-4-(N-naphthalen-1-yl-4-pentoxyanilino)phenyl]-4-[2-hydroxy-4-[naphthalen-1-yl(phenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;[3-(3-methylsulfanylpropanoyloxy)-2-[[3-(3-methylsulfanylpropanoyloxy)-2,2-bis(3-methylsulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-methylsulfanylpropanoyloxymethyl)propyl] 3-methylsulfanylpropanoate
• SMILES: C=C(C)C(=O)OCC(O)COC(=O)CCC.CCCC(=O)O.CCCCCOc1ccc(N(c2ccc(C3=C([O-])C(=C4C=C/C(=[N+](/c5ccccc5)c5cccc6ccccc56)C=C4O)C3=O)c(O)c2)c2cccc3ccccc23)cc1.CSCCC(=O)OCC(COCC(COC(=O)CCSC)(COC(=O)CCSC)COC(=O)CCSC)(COC(=O)CCSC)COC(=O)CCSC
• InChI: InChI=1S/C53H42N2O5.C34H58O13S6.C11H18O5.C4H8O2/c1-2-3-11-32-60-41-28-24-38(25-29-41)55(47-23-13-17-36-15-8-10-21-43(36)47)40-27-31-45(49(57)34-40)51-52(58)50(53(51)59)44-30-26-39(33-48(44)56)54(37-18-5-4-6-19-37)46-22-12-16-35-14-7-9-20-42(35)46;1-48-13-7-27(35)42-21-33(22-43-28(36)8-14-49-2,23-44-29(37)9-15-50-3)19-41-20-34(24-45-30(38)10-16-51-4,25-46-31(39)11-17-52-5)26-47-32(40)12-18-53-6;1-4-5-10(13)15-6-9(12)7-16-11(14)8(2)3;1-2-3-4(5)6/h4-10,12-31,33-34H,2-3,11,32H2,1H3,(H2,56,57,58,59);7-26H2,1-6H3;9,12H,2,4-7H2,1,3H3;2-3H2,1H3,(H,5,6)
• InChIKey: KKHFZSHVDGMDKY-UHFFFAOYSA-N
• XLogP: 18.11
• TPSA: 373.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 54
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1972.52
LogP ≤ 5	18.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanoate;2-[2-hydroxy-4-(N-naphthalen-1-yl-4-pentoxyanilino)phenyl]-4-[2-hydroxy-4-[naphthalen-1-yl(phenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;[3-(3-methylsulfanylpropanoyloxy)-2-[[3-(3-methylsulfanylpropanoyloxy)-2,2-bis(3-methylsulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-methylsulfanylpropanoyloxymethyl)propyl] 3-methylsulfanylpropanoate?

The IUPAC name of butanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanoate;2-[2-hydroxy-4-(N-naphthalen-1-yl-4-pentoxyanilino)phenyl]-4-[2-hydroxy-4-[naphthalen-1-yl(phenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;[3-(3-methylsulfanylpropanoyloxy)-2-[[3-(3-methylsulfanylpropanoyloxy)-2,2-bis(3-methylsulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-methylsulfanylpropanoyloxymethyl)propyl] 3-methylsulfanylpropanoate (CID 159159278) is butanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanoate;2-[2-hydroxy-4-(N-naphthalen-1-yl-4-pentoxyanilino)phenyl]-4-[2-hydroxy-4-[naphthalen-1-yl(phenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;[3-(3-methylsulfanylpropanoyloxy)-2-[[3-(3-methylsulfanylpropanoyloxy)-2,2-bis(3-methylsulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-methylsulfanylpropanoyloxymethyl)propyl] 3-methylsulfanylpropanoate.

What is the SMILES notation for butanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanoate;2-[2-hydroxy-4-(N-naphthalen-1-yl-4-pentoxyanilino)phenyl]-4-[2-hydroxy-4-[naphthalen-1-yl(phenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;[3-(3-methylsulfanylpropanoyloxy)-2-[[3-(3-methylsulfanylpropanoyloxy)-2,2-bis(3-methylsulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-methylsulfanylpropanoyloxymethyl)propyl] 3-methylsulfanylpropanoate?

The canonical SMILES for butanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanoate;2-[2-hydroxy-4-(N-naphthalen-1-yl-4-pentoxyanilino)phenyl]-4-[2-hydroxy-4-[naphthalen-1-yl(phenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;[3-(3-methylsulfanylpropanoyloxy)-2-[[3-(3-methylsulfanylpropanoyloxy)-2,2-bis(3-methylsulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-methylsulfanylpropanoyloxymethyl)propyl] 3-methylsulfanylpropanoate is C=C(C)C(=O)OCC(O)COC(=O)CCC.CCCC(=O)O.CCCCCOc1ccc(N(c2ccc(C3=C([O-])C(=C4C=C/C(=[N+](/c5ccccc5)c5cccc6ccccc56)C=C4O)C3=O)c(O)c2)c2cccc3ccccc23)cc1.CSCCC(=O)OCC(COCC(COC(=O)CCSC)(COC(=O)CCSC)COC(=O)CCSC)(COC(=O)CCSC)COC(=O)CCSC.

What is the InChIKey of butanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanoate;2-[2-hydroxy-4-(N-naphthalen-1-yl-4-pentoxyanilino)phenyl]-4-[2-hydroxy-4-[naphthalen-1-yl(phenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;[3-(3-methylsulfanylpropanoyloxy)-2-[[3-(3-methylsulfanylpropanoyloxy)-2,2-bis(3-methylsulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-methylsulfanylpropanoyloxymethyl)propyl] 3-methylsulfanylpropanoate?

The InChIKey is KKHFZSHVDGMDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H42N2O5.C34H58O13S6.C11H18O5.C4H8O2/c1-2-3-11-32-60-41-28-24-38(25-29-41)55(47-23-13-17-36-15-8-10-21-43(36)47)40-27-31-45(49(57)34-40)51-52(58)50(53(51)59)44-30-26-39(33-48(44)56)54(37-18-5-4-6-19-37)46-22-12-16-35-14-7-9-20-42(35)46;1-48-13-7-27(35)42-21-33(22-43-28(36)8-14-49-2,23-44-29(37)9-15-50-3)19-41-20-34(24-45-30(38)10-16-51-4,25-46-31(39)11-17-52-5)26-47-32(40)12-18-53-6;1-4-5-10(13)15-6-9(12)7-16-11(14)8(2)3;1-2-3-4(5)6/h4-10,12-31,33-34H,2-3,11,32H2,1H3,(H2,56,57,58,59);7-26H2,1-6H3;9,12H,2,4-7H2,1,3H3;2-3H2,1H3,(H,5,6).

What are the key properties of butanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanoate;2-[2-hydroxy-4-(N-naphthalen-1-yl-4-pentoxyanilino)phenyl]-4-[2-hydroxy-4-[naphthalen-1-yl(phenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;[3-(3-methylsulfanylpropanoyloxy)-2-[[3-(3-methylsulfanylpropanoyloxy)-2,2-bis(3-methylsulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-methylsulfanylpropanoyloxymethyl)propyl] 3-methylsulfanylpropanoate?

butanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanoate;2-[2-hydroxy-4-(N-naphthalen-1-yl-4-pentoxyanilino)phenyl]-4-[2-hydroxy-4-[naphthalen-1-yl(phenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;[3-(3-methylsulfanylpropanoyloxy)-2-[[3-(3-methylsulfanylpropanoyloxy)-2,2-bis(3-methylsulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-methylsulfanylpropanoyloxymethyl)propyl] 3-methylsulfanylpropanoate has a molecular weight of 1972.52 g/mol, XLogP of 18.11, 54 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for butanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanoate;2-[2-hydroxy-4-(N-naphthalen-1-yl-4-pentoxyanilino)phenyl]-4-[2-hydroxy-4-[naphthalen-1-yl(phenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;[3-(3-methylsulfanylpropanoyloxy)-2-[[3-(3-methylsulfanylpropanoyloxy)-2,2-bis(3-methylsulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-methylsulfanylpropanoyloxymethyl)propyl] 3-methylsulfanylpropanoate is sourced from PubChem (CID 159159278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).