4-butyl-3-octylphthalic acid;3,4-dibutylphthalic acid;3,4-diethylphthalic acid;3,4-diheptylphthalic acid;3,4-dihexylphthalic acid;3,4-dimethylphthalic acid;3,4-di(nonyl)phthalic acid;2,3-dioctylterephthalic acid;3,4-di(tridecyl)phthalic acid;3,4-di(undecyl)phthalic acid;3-dodecyl-4-undecylphthalic acid

C245H380O44 — CID 173280143

IUPAC4-butyl-3-octylphthalic acid;3,4-dibutylphthalic acid;3,4-diethylphthalic acid;3,4-diheptylphthalic acid;3,4-dihexylphthalic acid;3,4-dimethylphthalic acid;3,4-di(nonyl)phthalic acid;2,3-dioctylterephthalic acid;3,4-di(tridecyl)phthalic acid;3,4-di(undecyl)phthalic acid;3-dodecyl-4-undecylphthalic acid
SMILESCCCCCCCCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCCCCCCCCCCC.CCCCCCCCCCCCc1c(CCCCCCCCCCC)ccc(C(=O)O)c1C(=O)O.CCCCCCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCCCCCCCCC.CCCCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCCCCCCC.CCCCCCCCc1c(C(=O)O)ccc(C(=O)O)c1CCCCCCCC.CCCCCCCCc1c(CCCC)ccc(C(=O)O)c1C(=O)O.CCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCCCCC.CCCCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCCCC.CCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCC.CCc1ccc(C(=O)O)c(C(=O)O)c1CC.Cc1ccc(C(=O)O)c(C(=O)O)c1C
InChIInChI=1S/C34H58O4.C31H52O4.C30H50O4.C26H42O4.C24H38O4.C22H34O4.2C20H30O4.C16H22O4.C12H14O4.C10H10O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-27-28-31(33(35)36)32(34(37)38)30(29)26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-27-26(22-20-18-16-14-12-10-8-6-4-2)24-25-28(30(32)33)29(27)31(34)35;1-3-5-7-9-11-13-15-17-19-21-25-23-24-27(29(31)32)28(30(33)34)26(25)22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-21-19-20-23(25(27)28)24(26(29)30)22(21)18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-19-20(16-14-12-10-8-6-4-2)22(24(27)28)18-17-21(19)23(25)26;1-3-5-7-9-11-13-17-15-16-19(21(23)24)20(22(25)26)18(17)14-12-10-8-6-4-2;1-3-5-7-8-9-10-12-16-15(11-6-4-2)13-14-17(19(21)22)18(16)20(23)24;1-3-5-7-9-11-15-13-14-17(19(21)22)18(20(23)24)16(15)12-10-8-6-4-2;1-3-5-7-11-9-10-13(15(17)18)14(16(19)20)12(11)8-6-4-2;1-3-7-5-6-9(11(13)14)10(12(15)16)8(7)4-2;1-5-3-4-7(9(11)12)8(6(5)2)10(13)14/h27-28H,3-26H2,1-2H3,(H,35,36)(H,37,38);24-25H,3-23H2,1-2H3,(H,32,33)(H,34,35);23-24H,3-22H2,1-2H3,(H,31,32)(H,33,34);19-20H,3-18H2,1-2H3,(H,27,28)(H,29,30);17-18H,3-16H2,1-2H3,(H,25,26)(H,27,28);15-16H,3-14H2,1-2H3,(H,23,24)(H,25,26);2*13-14H,3-12H2,1-2H3,(H,21,22)(H,23,24);9-10H,3-8H2,1-2H3,(H,17,18)(H,19,20);5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16);3-4H,1-2H3,(H,11,12)(H,13,14)
InChIKeySRPNSBHWRGDAQF-UHFFFAOYSA-N
MW4029.69 g/mol
LogP68.64
Rot. Bonds157

About 4-butyl-3-octylphthalic acid;3,4-dibutylphthalic acid;3,4-diethylphthalic acid;3,4-diheptylphthalic acid;3,4-dihexylphthalic acid;3,4-dimethylphthalic acid;3,4-di(nonyl)phthalic acid;2,3-dioctylterephthalic acid;3,4-di(tridecyl)phthalic acid;3,4-di(undecyl)phthalic acid;3-dodecyl-4-undecylphthalic acid

4-butyl-3-octylphthalic acid;3,4-dibutylphthalic acid;3,4-diethylphthalic acid;3,4-diheptylphthalic acid;3,4-dihexylphthalic acid;3,4-dimethylphthalic acid;3,4-di(nonyl)phthalic acid;2,3-dioctylterephthalic acid;3,4-di(tridecyl)phthalic acid;3,4-di(undecyl)phthalic acid;3-dodecyl-4-undecylphthalic acid (PubChem CID 173280143) has the molecular formula C245H380O44 and a molecular weight of 4029.69 g/mol. Its IUPAC name is 4-butyl-3-octylphthalic acid;3,4-dibutylphthalic acid;3,4-diethylphthalic acid;3,4-diheptylphthalic acid;3,4-dihexylphthalic acid;3,4-dimethylphthalic acid;3,4-di(nonyl)phthalic acid;2,3-dioctylterephthalic acid;3,4-di(tridecyl)phthalic acid;3,4-di(undecyl)phthalic acid;3-dodecyl-4-undecylphthalic acid.

Molecular Properties

Compound Name4-butyl-3-octylphthalic acid;3,4-dibutylphthalic acid;3,4-diethylphthalic acid;3,4-diheptylphthalic acid;3,4-dihexylphthalic acid;3,4-dimethylphthalic acid;3,4-di(nonyl)phthalic acid;2,3-dioctylterephthalic acid;3,4-di(tridecyl)phthalic acid;3,4-di(undecyl)phthalic acid;3-dodecyl-4-undecylphthalic acid
PubChem CID173280143
Molecular FormulaC245H380O44
Molecular Weight4029.69 g/mol
Exact Mass4026.75
IUPAC Name4-butyl-3-octylphthalic acid;3,4-dibutylphthalic acid;3,4-diethylphthalic acid;3,4-diheptylphthalic acid;3,4-dihexylphthalic acid;3,4-dimethylphthalic acid;3,4-di(nonyl)phthalic acid;2,3-dioctylterephthalic acid;3,4-di(tridecyl)phthalic acid;3,4-di(undecyl)phthalic acid;3-dodecyl-4-undecylphthalic acid
SMILESCCCCCCCCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCCCCCCCCCCC.CCCCCCCCCCCCc1c(CCCCCCCCCCC)ccc(C(=O)O)c1C(=O)O.CCCCCCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCCCCCCCCC.CCCCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCCCCCCC.CCCCCCCCc1c(C(=O)O)ccc(C(=O)O)c1CCCCCCCC.CCCCCCCCc1c(CCCC)ccc(C(=O)O)c1C(=O)O.CCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCCCCC.CCCCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCCCC.CCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCC.CCc1ccc(C(=O)O)c(C(=O)O)c1CC.Cc1ccc(C(=O)O)c(C(=O)O)c1C
InChIInChI=1S/C34H58O4.C31H52O4.C30H50O4.C26H42O4.C24H38O4.C22H34O4.2C20H30O4.C16H22O4.C12H14O4.C10H10O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-27-28-31(33(35)36)32(34(37)38)30(29)26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-27-26(22-20-18-16-14-12-10-8-6-4-2)24-25-28(30(32)33)29(27)31(34)35;1-3-5-7-9-11-13-15-17-19-21-25-23-24-27(29(31)32)28(30(33)34)26(25)22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-21-19-20-23(25(27)28)24(26(29)30)22(21)18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-19-20(16-14-12-10-8-6-4-2)22(24(27)28)18-17-21(19)23(25)26;1-3-5-7-9-11-13-17-15-16-19(21(23)24)20(22(25)26)18(17)14-12-10-8-6-4-2;1-3-5-7-8-9-10-12-16-15(11-6-4-2)13-14-17(19(21)22)18(16)20(23)24;1-3-5-7-9-11-15-13-14-17(19(21)22)18(20(23)24)16(15)12-10-8-6-4-2;1-3-5-7-11-9-10-13(15(17)18)14(16(19)20)12(11)8-6-4-2;1-3-7-5-6-9(11(13)14)10(12(15)16)8(7)4-2;1-5-3-4-7(9(11)12)8(6(5)2)10(13)14/h27-28H,3-26H2,1-2H3,(H,35,36)(H,37,38);24-25H,3-23H2,1-2H3,(H,32,33)(H,34,35);23-24H,3-22H2,1-2H3,(H,31,32)(H,33,34);19-20H,3-18H2,1-2H3,(H,27,28)(H,29,30);17-18H,3-16H2,1-2H3,(H,25,26)(H,27,28);15-16H,3-14H2,1-2H3,(H,23,24)(H,25,26);2*13-14H,3-12H2,1-2H3,(H,21,22)(H,23,24);9-10H,3-8H2,1-2H3,(H,17,18)(H,19,20);5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16);3-4H,1-2H3,(H,11,12)(H,13,14)
InChIKeySRPNSBHWRGDAQF-UHFFFAOYSA-N
XLogP68.64
TPSA820.60 Ų
H-Bond Donors22
H-Bond Acceptors22
Rotatable Bonds157
Heavy Atoms289
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004029.69
LogP ≤ 568.64
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 4-butyl-3-octylphthalic acid;3,4-dibutylphthalic acid;3,4-diethylphthalic acid;3,4-diheptylphthalic acid;3,4-dihexylphthalic acid;3,4-dimethylphthalic acid;3,4-di(nonyl)phthalic acid;2,3-dioctylterephthalic acid;3,4-di(tridecyl)phthalic acid;3,4-di(undecyl)phthalic acid;3-dodecyl-4-undecylphthalic acid with MolForge

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Related Compounds

bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid
CID 87150790
3-nonyl-4-octylphthalic acid
CID 54095595
4-ethyl-3-pentadecylphthalic acid
CID 69473605
4-propyl-3-undecylphthalic acid
CID 69473575
3,4-dioctylphthalic acid;2-methylpropan-2-ol
CID 175089754
4-heptadecyl-3-methylphthalic acid
CID 69470655
3,4-dioctylphthalic acid;furan
CID 174919574
3,4-dibutylphthalic acid;silicic acid
CID 67175411
3-heptadecyl-4-methylphthalic acid
CID 69470656
2-heptyl-4-methylbenzene-1,3-dicarboxylic acid
CID 151074604
2,3-di(icosyl)terephthalic acid
CID 89482295
2,3-dihexadecylterephthalic acid
CID 70135464

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-octylphthalic acid;3,4-dibutylphthalic acid;3,4-diethylphthalic acid;3,4-diheptylphthalic acid;3,4-dihexylphthalic acid;3,4-dimethylphthalic acid;3,4-di(nonyl)phthalic acid;2,3-dioctylterephthalic acid;3,4-di(tridecyl)phthalic acid;3,4-di(undecyl)phthalic acid;3-dodecyl-4-undecylphthalic acid?
The IUPAC name of 4-butyl-3-octylphthalic acid;3,4-dibutylphthalic acid;3,4-diethylphthalic acid;3,4-diheptylphthalic acid;3,4-dihexylphthalic acid;3,4-dimethylphthalic acid;3,4-di(nonyl)phthalic acid;2,3-dioctylterephthalic acid;3,4-di(tridecyl)phthalic acid;3,4-di(undecyl)phthalic acid;3-dodecyl-4-undecylphthalic acid (CID 173280143) is 4-butyl-3-octylphthalic acid;3,4-dibutylphthalic acid;3,4-diethylphthalic acid;3,4-diheptylphthalic acid;3,4-dihexylphthalic acid;3,4-dimethylphthalic acid;3,4-di(nonyl)phthalic acid;2,3-dioctylterephthalic acid;3,4-di(tridecyl)phthalic acid;3,4-di(undecyl)phthalic acid;3-dodecyl-4-undecylphthalic acid.
What is the SMILES notation for 4-butyl-3-octylphthalic acid;3,4-dibutylphthalic acid;3,4-diethylphthalic acid;3,4-diheptylphthalic acid;3,4-dihexylphthalic acid;3,4-dimethylphthalic acid;3,4-di(nonyl)phthalic acid;2,3-dioctylterephthalic acid;3,4-di(tridecyl)phthalic acid;3,4-di(undecyl)phthalic acid;3-dodecyl-4-undecylphthalic acid?
The canonical SMILES for 4-butyl-3-octylphthalic acid;3,4-dibutylphthalic acid;3,4-diethylphthalic acid;3,4-diheptylphthalic acid;3,4-dihexylphthalic acid;3,4-dimethylphthalic acid;3,4-di(nonyl)phthalic acid;2,3-dioctylterephthalic acid;3,4-di(tridecyl)phthalic acid;3,4-di(undecyl)phthalic acid;3-dodecyl-4-undecylphthalic acid is CCCCCCCCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCCCCCCCCCCC.CCCCCCCCCCCCc1c(CCCCCCCCCCC)ccc(C(=O)O)c1C(=O)O.CCCCCCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCCCCCCCCC.CCCCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCCCCCCC.CCCCCCCCc1c(C(=O)O)ccc(C(=O)O)c1CCCCCCCC.CCCCCCCCc1c(CCCC)ccc(C(=O)O)c1C(=O)O.CCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCCCCC.CCCCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCCCC.CCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCC.CCc1ccc(C(=O)O)c(C(=O)O)c1CC.Cc1ccc(C(=O)O)c(C(=O)O)c1C.
What is the InChIKey of 4-butyl-3-octylphthalic acid;3,4-dibutylphthalic acid;3,4-diethylphthalic acid;3,4-diheptylphthalic acid;3,4-dihexylphthalic acid;3,4-dimethylphthalic acid;3,4-di(nonyl)phthalic acid;2,3-dioctylterephthalic acid;3,4-di(tridecyl)phthalic acid;3,4-di(undecyl)phthalic acid;3-dodecyl-4-undecylphthalic acid?
The InChIKey is SRPNSBHWRGDAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58O4.C31H52O4.C30H50O4.C26H42O4.C24H38O4.C22H34O4.2C20H30O4.C16H22O4.C12H14O4.C10H10O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-27-28-31(33(35)36)32(34(37)38)30(29)26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-27-26(22-20-18-16-14-12-10-8-6-4-2)24-25-28(30(32)33)29(27)31(34)35;1-3-5-7-9-11-13-15-17-19-21-25-23-24-27(29(31)32)28(30(33)34)26(25)22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-21-19-20-23(25(27)28)24(26(29)30)22(21)18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-19-20(16-14-12-10-8-6-4-2)22(24(27)28)18-17-21(19)23(25)26;1-3-5-7-9-11-13-17-15-16-19(21(23)24)20(22(25)26)18(17)14-12-10-8-6-4-2;1-3-5-7-8-9-10-12-16-15(11-6-4-2)13-14-17(19(21)22)18(16)20(23)24;1-3-5-7-9-11-15-13-14-17(19(21)22)18(20(23)24)16(15)12-10-8-6-4-2;1-3-5-7-11-9-10-13(15(17)18)14(16(19)20)12(11)8-6-4-2;1-3-7-5-6-9(11(13)14)10(12(15)16)8(7)4-2;1-5-3-4-7(9(11)12)8(6(5)2)10(13)14/h27-28H,3-26H2,1-2H3,(H,35,36)(H,37,38);24-25H,3-23H2,1-2H3,(H,32,33)(H,34,35);23-24H,3-22H2,1-2H3,(H,31,32)(H,33,34);19-20H,3-18H2,1-2H3,(H,27,28)(H,29,30);17-18H,3-16H2,1-2H3,(H,25,26)(H,27,28);15-16H,3-14H2,1-2H3,(H,23,24)(H,25,26);2*13-14H,3-12H2,1-2H3,(H,21,22)(H,23,24);9-10H,3-8H2,1-2H3,(H,17,18)(H,19,20);5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16);3-4H,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 4-butyl-3-octylphthalic acid;3,4-dibutylphthalic acid;3,4-diethylphthalic acid;3,4-diheptylphthalic acid;3,4-dihexylphthalic acid;3,4-dimethylphthalic acid;3,4-di(nonyl)phthalic acid;2,3-dioctylterephthalic acid;3,4-di(tridecyl)phthalic acid;3,4-di(undecyl)phthalic acid;3-dodecyl-4-undecylphthalic acid?
4-butyl-3-octylphthalic acid;3,4-dibutylphthalic acid;3,4-diethylphthalic acid;3,4-diheptylphthalic acid;3,4-dihexylphthalic acid;3,4-dimethylphthalic acid;3,4-di(nonyl)phthalic acid;2,3-dioctylterephthalic acid;3,4-di(tridecyl)phthalic acid;3,4-di(undecyl)phthalic acid;3-dodecyl-4-undecylphthalic acid has a molecular weight of 4029.69 g/mol, XLogP of 68.64, 157 rotatable bonds, 22 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-octylphthalic acid;3,4-dibutylphthalic acid;3,4-diethylphthalic acid;3,4-diheptylphthalic acid;3,4-dihexylphthalic acid;3,4-dimethylphthalic acid;3,4-di(nonyl)phthalic acid;2,3-dioctylterephthalic acid;3,4-di(tridecyl)phthalic acid;3,4-di(undecyl)phthalic acid;3-dodecyl-4-undecylphthalic acid is sourced from PubChem (CID 173280143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).