dibutyl benzene-1,2-dicarboxylate;2-methylpropanoic acid;2,2,4-trimethylpentane-1,3-diol

C28H48O8 — CID 67537114

IUPACdibutyl benzene-1,2-dicarboxylate;2-methylpropanoic acid;2,2,4-trimethylpentane-1,3-diol
SMILESCC(C)C(=O)O.CC(C)C(O)C(C)(C)CO.CCCCOC(=O)c1ccccc1C(=O)OCCCC
InChIInChI=1S/C16H22O4.C8H18O2.C4H8O2/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2;1-6(2)7(10)8(3,4)5-9;1-3(2)4(5)6/h7-10H,3-6,11-12H2,1-2H3;6-7,9-10H,5H2,1-4H3;3H,1-2H3,(H,5,6)
InChIKeyVCUZMGCSIJZWGN-UHFFFAOYSA-N
MW512.68 g/mol
LogP5.35
Rot. Bonds12

About dibutyl benzene-1,2-dicarboxylate;2-methylpropanoic acid;2,2,4-trimethylpentane-1,3-diol

dibutyl benzene-1,2-dicarboxylate;2-methylpropanoic acid;2,2,4-trimethylpentane-1,3-diol (PubChem CID 67537114) has the molecular formula C28H48O8 and a molecular weight of 512.68 g/mol. Its IUPAC name is dibutyl benzene-1,2-dicarboxylate;2-methylpropanoic acid;2,2,4-trimethylpentane-1,3-diol.

Molecular Properties

Compound Namedibutyl benzene-1,2-dicarboxylate;2-methylpropanoic acid;2,2,4-trimethylpentane-1,3-diol
PubChem CID67537114
Molecular FormulaC28H48O8
Molecular Weight512.68 g/mol
Exact Mass512.33
IUPAC Namedibutyl benzene-1,2-dicarboxylate;2-methylpropanoic acid;2,2,4-trimethylpentane-1,3-diol
SMILESCC(C)C(=O)O.CC(C)C(O)C(C)(C)CO.CCCCOC(=O)c1ccccc1C(=O)OCCCC
InChIInChI=1S/C16H22O4.C8H18O2.C4H8O2/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2;1-6(2)7(10)8(3,4)5-9;1-3(2)4(5)6/h7-10H,3-6,11-12H2,1-2H3;6-7,9-10H,5H2,1-4H3;3H,1-2H3,(H,5,6)
InChIKeyVCUZMGCSIJZWGN-UHFFFAOYSA-N
XLogP5.35
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
dibutyl benzene-1,2-dicarboxylate
CID 69108201
phthalic acid;2,2,4-trimethylpentane-1,3-diol
CID 86754841
dibutyl benzene-1,2-dicarboxylate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 67593623
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
2-O-butyl 1-O-propyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid
CID 160618888
1-O-butyl 2-O-tert-butyl benzene-1,2-dicarboxylate
CID 154264600
1-O-butyl 2-O-(2-chloroethyl) benzene-1,2-dicarboxylate
CID 6424033
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
acetic acid;dibutyl benzene-1,2-dicarboxylate;ethyl acetate
CID 158348037

Frequently Asked Questions

What is the IUPAC name of dibutyl benzene-1,2-dicarboxylate;2-methylpropanoic acid;2,2,4-trimethylpentane-1,3-diol?
The IUPAC name of dibutyl benzene-1,2-dicarboxylate;2-methylpropanoic acid;2,2,4-trimethylpentane-1,3-diol (CID 67537114) is dibutyl benzene-1,2-dicarboxylate;2-methylpropanoic acid;2,2,4-trimethylpentane-1,3-diol.
What is the SMILES notation for dibutyl benzene-1,2-dicarboxylate;2-methylpropanoic acid;2,2,4-trimethylpentane-1,3-diol?
The canonical SMILES for dibutyl benzene-1,2-dicarboxylate;2-methylpropanoic acid;2,2,4-trimethylpentane-1,3-diol is CC(C)C(=O)O.CC(C)C(O)C(C)(C)CO.CCCCOC(=O)c1ccccc1C(=O)OCCCC.
What is the InChIKey of dibutyl benzene-1,2-dicarboxylate;2-methylpropanoic acid;2,2,4-trimethylpentane-1,3-diol?
The InChIKey is VCUZMGCSIJZWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4.C8H18O2.C4H8O2/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2;1-6(2)7(10)8(3,4)5-9;1-3(2)4(5)6/h7-10H,3-6,11-12H2,1-2H3;6-7,9-10H,5H2,1-4H3;3H,1-2H3,(H,5,6).
What are the key properties of dibutyl benzene-1,2-dicarboxylate;2-methylpropanoic acid;2,2,4-trimethylpentane-1,3-diol?
dibutyl benzene-1,2-dicarboxylate;2-methylpropanoic acid;2,2,4-trimethylpentane-1,3-diol has a molecular weight of 512.68 g/mol, XLogP of 5.35, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl benzene-1,2-dicarboxylate;2-methylpropanoic acid;2,2,4-trimethylpentane-1,3-diol is sourced from PubChem (CID 67537114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).