3,4-di(decan-4-yl)phthalic acid

C28H46O4 — CID 118111272

IUPAC3,4-di(decan-4-yl)phthalic acid
SMILESCCCCCCC(CCC)c1ccc(C(=O)O)c(C(=O)O)c1C(CCC)CCCCCC
InChIInChI=1S/C28H46O4/c1-5-9-11-13-17-21(15-7-3)23-19-20-24(27(29)30)26(28(31)32)25(23)22(16-8-4)18-14-12-10-6-2/h19-22H,5-18H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyQSHTVPBHWTZBDX-UHFFFAOYSA-N
MW446.67 g/mol
LogP8.79
Rot. Bonds18

About 3,4-di(decan-4-yl)phthalic acid

3,4-di(decan-4-yl)phthalic acid (PubChem CID 118111272) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is 3,4-di(decan-4-yl)phthalic acid.

Molecular Properties

Compound Name3,4-di(decan-4-yl)phthalic acid
PubChem CID118111272
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Name3,4-di(decan-4-yl)phthalic acid
SMILESCCCCCCC(CCC)c1ccc(C(=O)O)c(C(=O)O)c1C(CCC)CCCCCC
InChIInChI=1S/C28H46O4/c1-5-9-11-13-17-21(15-7-3)23-19-20-24(27(29)30)26(28(31)32)25(23)22(16-8-4)18-14-12-10-6-2/h19-22H,5-18H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyQSHTVPBHWTZBDX-UHFFFAOYSA-N
XLogP8.79
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 58.79
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

3-docosan-11-ylphthalic acid
CID 67127150
5-octadecan-4-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylic acid
CID 57159982
2-decan-4-yl-3-pentylterephthalic acid
CID 122470245
2-tridecan-7-ylbenzene-1,3-dicarboxylic acid
CID 174717737
4-methyl-3-octan-2-ylphthalic acid
CID 69472032
2-hexadecan-6-yl-4-hydroxybenzoic acid
CID 66602786
1,2,3-tri(nonan-4-yl)benzene
CID 57102647
4-butan-2-yl-3-heptylphthalic acid
CID 69471939
3-propan-2-yl-4-tetradecylphthalic acid
CID 69477838
3,4-bis[1-(3-carboxyoctylsulfanyl)propyl]phthalic acid
CID 21424428
3-butan-2-yl-4-octylphthalic acid
CID 69473429
3-butan-2-yl-4-nonylphthalic acid
CID 69471256

Frequently Asked Questions

What is the IUPAC name of 3,4-di(decan-4-yl)phthalic acid?
The IUPAC name of 3,4-di(decan-4-yl)phthalic acid (CID 118111272) is 3,4-di(decan-4-yl)phthalic acid.
What is the SMILES notation for 3,4-di(decan-4-yl)phthalic acid?
The canonical SMILES for 3,4-di(decan-4-yl)phthalic acid is CCCCCCC(CCC)c1ccc(C(=O)O)c(C(=O)O)c1C(CCC)CCCCCC.
What is the InChIKey of 3,4-di(decan-4-yl)phthalic acid?
The InChIKey is QSHTVPBHWTZBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O4/c1-5-9-11-13-17-21(15-7-3)23-19-20-24(27(29)30)26(28(31)32)25(23)22(16-8-4)18-14-12-10-6-2/h19-22H,5-18H2,1-4H3,(H,29,30)(H,31,32).
What are the key properties of 3,4-di(decan-4-yl)phthalic acid?
3,4-di(decan-4-yl)phthalic acid has a molecular weight of 446.67 g/mol, XLogP of 8.79, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-di(decan-4-yl)phthalic acid is sourced from PubChem (CID 118111272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).