dioctyl benzene-1,3-dicarboxylate;phthalic acid

C32H44O8 — CID 161370491

IUPACdioctyl benzene-1,3-dicarboxylate;phthalic acid
SMILESCCCCCCCCOC(=O)c1cccc(C(=O)OCCCCCCCC)c1.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C24H38O4.C8H6O4/c1-3-5-7-9-11-13-18-27-23(25)21-16-15-17-22(20-21)24(26)28-19-14-12-10-8-6-4-2;9-7(10)5-3-1-2-4-6(5)8(11)12/h15-17,20H,3-14,18-19H2,1-2H3;1-4H,(H,9,10)(H,11,12)
InChIKeyVQJYXDLLJYCMEK-UHFFFAOYSA-N
MW556.70 g/mol
LogP7.80
Rot. Bonds18

About dioctyl benzene-1,3-dicarboxylate;phthalic acid

dioctyl benzene-1,3-dicarboxylate;phthalic acid (PubChem CID 161370491) has the molecular formula C32H44O8 and a molecular weight of 556.70 g/mol. Its IUPAC name is dioctyl benzene-1,3-dicarboxylate;phthalic acid.

Molecular Properties

Compound Namedioctyl benzene-1,3-dicarboxylate;phthalic acid
PubChem CID161370491
Molecular FormulaC32H44O8
Molecular Weight556.70 g/mol
Exact Mass556.30
IUPAC Namedioctyl benzene-1,3-dicarboxylate;phthalic acid
SMILESCCCCCCCCOC(=O)c1cccc(C(=O)OCCCCCCCC)c1.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C24H38O4.C8H6O4/c1-3-5-7-9-11-13-18-27-23(25)21-16-15-17-22(20-21)24(26)28-19-14-12-10-8-6-4-2;9-7(10)5-3-1-2-4-6(5)8(11)12/h15-17,20H,3-14,18-19H2,1-2H3;1-4H,(H,9,10)(H,11,12)
InChIKeyVQJYXDLLJYCMEK-UHFFFAOYSA-N
XLogP7.80
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.70
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-nonoxycarbonylbenzoic acid;2-octylbenzene-1,3-dicarboxylic acid
CID 175810336
3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
4-decoxycarbonylphthalic acid
CID 22757980
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
hexyl benzoate
CID 23235
1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate
CID 91737088
2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate
CID 70008331
ethene;2-octoxycarbonylbenzoic acid
CID 157320546
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
CID 172820816
CID 172820816

Frequently Asked Questions

What is the IUPAC name of dioctyl benzene-1,3-dicarboxylate;phthalic acid?
The IUPAC name of dioctyl benzene-1,3-dicarboxylate;phthalic acid (CID 161370491) is dioctyl benzene-1,3-dicarboxylate;phthalic acid.
What is the SMILES notation for dioctyl benzene-1,3-dicarboxylate;phthalic acid?
The canonical SMILES for dioctyl benzene-1,3-dicarboxylate;phthalic acid is CCCCCCCCOC(=O)c1cccc(C(=O)OCCCCCCCC)c1.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of dioctyl benzene-1,3-dicarboxylate;phthalic acid?
The InChIKey is VQJYXDLLJYCMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.C8H6O4/c1-3-5-7-9-11-13-18-27-23(25)21-16-15-17-22(20-21)24(26)28-19-14-12-10-8-6-4-2;9-7(10)5-3-1-2-4-6(5)8(11)12/h15-17,20H,3-14,18-19H2,1-2H3;1-4H,(H,9,10)(H,11,12).
What are the key properties of dioctyl benzene-1,3-dicarboxylate;phthalic acid?
dioctyl benzene-1,3-dicarboxylate;phthalic acid has a molecular weight of 556.70 g/mol, XLogP of 7.80, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl benzene-1,3-dicarboxylate;phthalic acid is sourced from PubChem (CID 161370491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).