bis(1,4-dioctylbenzene);phthalic acid

C52H82O4 — CID 174721036

IUPACbis(1,4-dioctylbenzene);phthalic acid
SMILESCCCCCCCCc1ccc(CCCCCCCC)cc1.CCCCCCCCc1ccc(CCCCCCCC)cc1.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/2C22H38.C8H6O4/c2*1-3-5-7-9-11-13-15-21-17-19-22(20-18-21)16-14-12-10-8-6-4-2;9-7(10)5-3-1-2-4-6(5)8(11)12/h2*17-20H,3-16H2,1-2H3;1-4H,(H,9,10)(H,11,12)
InChIKeyZSLXFPJMOJZXEU-UHFFFAOYSA-N
MW771.22 g/mol
LogP16.07
Rot. Bonds30

About bis(1,4-dioctylbenzene);phthalic acid

bis(1,4-dioctylbenzene);phthalic acid (PubChem CID 174721036) has the molecular formula C52H82O4 and a molecular weight of 771.22 g/mol. Its IUPAC name is bis(1,4-dioctylbenzene);phthalic acid.

Molecular Properties

Compound Namebis(1,4-dioctylbenzene);phthalic acid
PubChem CID174721036
Molecular FormulaC52H82O4
Molecular Weight771.22 g/mol
Exact Mass770.62
IUPAC Namebis(1,4-dioctylbenzene);phthalic acid
SMILESCCCCCCCCc1ccc(CCCCCCCC)cc1.CCCCCCCCc1ccc(CCCCCCCC)cc1.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/2C22H38.C8H6O4/c2*1-3-5-7-9-11-13-15-21-17-19-22(20-18-21)16-14-12-10-8-6-4-2;9-7(10)5-3-1-2-4-6(5)8(11)12/h2*17-20H,3-16H2,1-2H3;1-4H,(H,9,10)(H,11,12)
InChIKeyZSLXFPJMOJZXEU-UHFFFAOYSA-N
XLogP16.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.22
LogP ≤ 516.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

decane;phthalic acid
CID 158763790
2-(4-octylphenyl)benzoic acid
CID 23035037
dodecylbenzene;2-methylbenzene-1,3-dicarboxylic acid
CID 174759493
calcium;hydride;2-hydroxybenzoic acid;4-octadecylphenol
CID 174944972
2-(4-decylanilino)benzoic acid
CID 44539112
carbonic acid;pentylbenzene
CID 157127683
hexylbenzene;hydrogen peroxide
CID 90001206
2,3-bis[(4-hexylphenyl)methyl]terephthalic acid
CID 141067954
azane;2-octylbenzoic acid
CID 70171834
CID 159889030
CID 159889030
octacosylbenzene
CID 14228596
octaoctacontylbenzene
CID 165359374

Frequently Asked Questions

What is the IUPAC name of bis(1,4-dioctylbenzene);phthalic acid?
The IUPAC name of bis(1,4-dioctylbenzene);phthalic acid (CID 174721036) is bis(1,4-dioctylbenzene);phthalic acid.
What is the SMILES notation for bis(1,4-dioctylbenzene);phthalic acid?
The canonical SMILES for bis(1,4-dioctylbenzene);phthalic acid is CCCCCCCCc1ccc(CCCCCCCC)cc1.CCCCCCCCc1ccc(CCCCCCCC)cc1.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of bis(1,4-dioctylbenzene);phthalic acid?
The InChIKey is ZSLXFPJMOJZXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H38.C8H6O4/c2*1-3-5-7-9-11-13-15-21-17-19-22(20-18-21)16-14-12-10-8-6-4-2;9-7(10)5-3-1-2-4-6(5)8(11)12/h2*17-20H,3-16H2,1-2H3;1-4H,(H,9,10)(H,11,12).
What are the key properties of bis(1,4-dioctylbenzene);phthalic acid?
bis(1,4-dioctylbenzene);phthalic acid has a molecular weight of 771.22 g/mol, XLogP of 16.07, 30 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,4-dioctylbenzene);phthalic acid is sourced from PubChem (CID 174721036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).