bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid

C58H86O12 — CID 87150790

IUPACbis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid
SMILESCCCCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCCCCCCC.CCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCC.CCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCC
InChIInChI=1S/C26H42O4.2C16H22O4/c1-3-5-7-9-11-13-15-17-21-19-20-23(25(27)28)24(26(29)30)22(21)18-16-14-12-10-8-6-4-2;2*1-3-5-7-11-9-10-13(15(17)18)14(16(19)20)12(11)8-6-4-2/h19-20H,3-18H2,1-2H3,(H,27,28)(H,29,30);2*9-10H,3-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyHZBLNSOZVXVWSM-UHFFFAOYSA-N
MW975.31 g/mol
LogP15.21
Rot. Bonds34

About bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid

bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid (PubChem CID 87150790) has the molecular formula C58H86O12 and a molecular weight of 975.31 g/mol. Its IUPAC name is bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid.

Molecular Properties

Compound Namebis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid
PubChem CID87150790
Molecular FormulaC58H86O12
Molecular Weight975.31 g/mol
Exact Mass974.61
IUPAC Namebis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid
SMILESCCCCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCCCCCCC.CCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCC.CCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCC
InChIInChI=1S/C26H42O4.2C16H22O4/c1-3-5-7-9-11-13-15-17-21-19-20-23(25(27)28)24(26(29)30)22(21)18-16-14-12-10-8-6-4-2;2*1-3-5-7-11-9-10-13(15(17)18)14(16(19)20)12(11)8-6-4-2/h19-20H,3-18H2,1-2H3,(H,27,28)(H,29,30);2*9-10H,3-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyHZBLNSOZVXVWSM-UHFFFAOYSA-N
XLogP15.21
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.31
LogP ≤ 515.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-nonyl-4-octylphthalic acid
CID 54095595
4-propyl-3-undecylphthalic acid
CID 69473575
3,4-dioctylphthalic acid;2-methylpropan-2-ol
CID 175089754
4-ethyl-3-pentadecylphthalic acid
CID 69473605
3,4-dibutylphthalic acid;silicic acid
CID 67175411
3,4-dioctylphthalic acid;furan
CID 174919574
4-heptadecyl-3-methylphthalic acid
CID 69470655
4-decyl-3-(2-methylpropyl)phthalic acid
CID 69472278
3-(2-methylpropyl)-4-undecylphthalic acid
CID 69470722
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
3-heptadecyl-4-methylphthalic acid
CID 69470656
didecyl benzene-1,2-dicarboxylate;3,4-didecylphthalic acid
CID 161379743

Frequently Asked Questions

What is the IUPAC name of bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid?
The IUPAC name of bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid (CID 87150790) is bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid.
What is the SMILES notation for bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid?
The canonical SMILES for bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid is CCCCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCCCCCCC.CCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCC.CCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCC.
What is the InChIKey of bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid?
The InChIKey is HZBLNSOZVXVWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4.2C16H22O4/c1-3-5-7-9-11-13-15-17-21-19-20-23(25(27)28)24(26(29)30)22(21)18-16-14-12-10-8-6-4-2;2*1-3-5-7-11-9-10-13(15(17)18)14(16(19)20)12(11)8-6-4-2/h19-20H,3-18H2,1-2H3,(H,27,28)(H,29,30);2*9-10H,3-8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid?
bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid has a molecular weight of 975.31 g/mol, XLogP of 15.21, 34 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid is sourced from PubChem (CID 87150790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).