3,4-dibutylphthalic acid;silicic acid

C16H26O8Si — CID 67175411

IUPAC3,4-dibutylphthalic acid;silicic acid
SMILESCCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCC.O[Si](O)(O)O
InChIInChI=1S/C16H22O4.H4O4Si/c1-3-5-7-11-9-10-13(15(17)18)14(16(19)20)12(11)8-6-4-2;1-5(2,3)4/h9-10H,3-8H2,1-2H3,(H,17,18)(H,19,20);1-4H
InChIKeyFSAZKZNOAODAOI-UHFFFAOYSA-N
MW374.46 g/mol
LogP1.16
Rot. Bonds8

About 3,4-dibutylphthalic acid;silicic acid

3,4-dibutylphthalic acid;silicic acid (PubChem CID 67175411) has the molecular formula C16H26O8Si and a molecular weight of 374.46 g/mol. Its IUPAC name is 3,4-dibutylphthalic acid;silicic acid.

Molecular Properties

Compound Name3,4-dibutylphthalic acid;silicic acid
PubChem CID67175411
Molecular FormulaC16H26O8Si
Molecular Weight374.46 g/mol
Exact Mass374.14
IUPAC Name3,4-dibutylphthalic acid;silicic acid
SMILESCCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCC.O[Si](O)(O)O
InChIInChI=1S/C16H22O4.H4O4Si/c1-3-5-7-11-9-10-13(15(17)18)14(16(19)20)12(11)8-6-4-2;1-5(2,3)4/h9-10H,3-8H2,1-2H3,(H,17,18)(H,19,20);1-4H
InChIKeyFSAZKZNOAODAOI-UHFFFAOYSA-N
XLogP1.16
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.46
LogP ≤ 51.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-propyl-3-undecylphthalic acid
CID 69473575
3,4-dioctylphthalic acid;2-methylpropan-2-ol
CID 175089754
4-ethyl-3-pentadecylphthalic acid
CID 69473605
2,4-dibutylbenzene-1,3-dicarboxylic acid
CID 23617934
3,4-dioctylphthalic acid;furan
CID 174919574
3-benzyl-4-butylphthalic acid;phthalic acid
CID 157450926
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-(2-methylpropyl)-4-undecylphthalic acid
CID 69470722
4-decyl-3-(2-methylpropyl)phthalic acid
CID 69472278
3,4-dioctylphthalic acid;2-methylquinoline
CID 174789730

Frequently Asked Questions

What is the IUPAC name of 3,4-dibutylphthalic acid;silicic acid?
The IUPAC name of 3,4-dibutylphthalic acid;silicic acid (CID 67175411) is 3,4-dibutylphthalic acid;silicic acid.
What is the SMILES notation for 3,4-dibutylphthalic acid;silicic acid?
The canonical SMILES for 3,4-dibutylphthalic acid;silicic acid is CCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCC.O[Si](O)(O)O.
What is the InChIKey of 3,4-dibutylphthalic acid;silicic acid?
The InChIKey is FSAZKZNOAODAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4.H4O4Si/c1-3-5-7-11-9-10-13(15(17)18)14(16(19)20)12(11)8-6-4-2;1-5(2,3)4/h9-10H,3-8H2,1-2H3,(H,17,18)(H,19,20);1-4H.
What are the key properties of 3,4-dibutylphthalic acid;silicic acid?
3,4-dibutylphthalic acid;silicic acid has a molecular weight of 374.46 g/mol, XLogP of 1.16, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibutylphthalic acid;silicic acid is sourced from PubChem (CID 67175411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).