6-[8-(2,3,5-tricarboxyphenyl)octyl]benzene-1,2,4-tricarboxylic acid

C26H26O12 — CID 19899365

IUPAC6-[8-(2,3,5-tricarboxyphenyl)octyl]benzene-1,2,4-tricarboxylic acid
SMILESO=C(O)c1cc(CCCCCCCCc2cc(C(=O)O)cc(C(=O)O)c2C(=O)O)c(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C26H26O12/c27-21(28)15-9-13(19(25(35)36)17(11-15)23(31)32)7-5-3-1-2-4-6-8-14-10-16(22(29)30)12-18(24(33)34)20(14)26(37)38/h9-12H,1-8H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyJYEHRVLOVKVSOS-UHFFFAOYSA-N
MW530.48 g/mol
LogP4.00
Rot. Bonds15

About 6-[8-(2,3,5-tricarboxyphenyl)octyl]benzene-1,2,4-tricarboxylic acid

6-[8-(2,3,5-tricarboxyphenyl)octyl]benzene-1,2,4-tricarboxylic acid (PubChem CID 19899365) has the molecular formula C26H26O12 and a molecular weight of 530.48 g/mol. Its IUPAC name is 6-[8-(2,3,5-tricarboxyphenyl)octyl]benzene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name6-[8-(2,3,5-tricarboxyphenyl)octyl]benzene-1,2,4-tricarboxylic acid
PubChem CID19899365
Molecular FormulaC26H26O12
Molecular Weight530.48 g/mol
Exact Mass530.14
IUPAC Name6-[8-(2,3,5-tricarboxyphenyl)octyl]benzene-1,2,4-tricarboxylic acid
SMILESO=C(O)c1cc(CCCCCCCCc2cc(C(=O)O)cc(C(=O)O)c2C(=O)O)c(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C26H26O12/c27-21(28)15-9-13(19(25(35)36)17(11-15)23(31)32)7-5-3-1-2-4-6-8-14-10-16(22(29)30)12-18(24(33)34)20(14)26(37)38/h9-12H,1-8H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyJYEHRVLOVKVSOS-UHFFFAOYSA-N
XLogP4.00
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.48
LogP ≤ 54.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(4-prop-2-enoyloxybutyl)benzene-1,2,4-tricarboxylic acid
CID 54047527
2-heptoxycarbonyl-6-nonylterephthalic acid
CID 54226624
4,5-bis(6-hydroxyhexyl)benzene-1,3-dicarboxylic acid
CID 101322087
5-(4-hydroxybutyl)-4-methylbenzene-1,3-dicarboxylic acid
CID 67919849
3-decyl-4,5-bis(octoxycarbonyl)benzoic acid
CID 121392554
2-heptadecylterephthalic acid
CID 19597057
benzene-1,2,3,4-tetracarboxylic acid;benzene-1,2,3,5-tetracarboxylic acid
CID 162258844
methanol;3,4,5-trihexylbenzoic acid
CID 18509998
3,5-dioctylphthalic acid;pyridine
CID 174584296
3-tetradecylphthalic acid
CID 22912670
3-dodecylphthalic acid
CID 19855185
6-[4-(2,3,5-tricarboxyphenyl)phenyl]benzene-1,2,4-tricarboxylic acid
CID 56633128

Frequently Asked Questions

What is the IUPAC name of 6-[8-(2,3,5-tricarboxyphenyl)octyl]benzene-1,2,4-tricarboxylic acid?
The IUPAC name of 6-[8-(2,3,5-tricarboxyphenyl)octyl]benzene-1,2,4-tricarboxylic acid (CID 19899365) is 6-[8-(2,3,5-tricarboxyphenyl)octyl]benzene-1,2,4-tricarboxylic acid.
What is the SMILES notation for 6-[8-(2,3,5-tricarboxyphenyl)octyl]benzene-1,2,4-tricarboxylic acid?
The canonical SMILES for 6-[8-(2,3,5-tricarboxyphenyl)octyl]benzene-1,2,4-tricarboxylic acid is O=C(O)c1cc(CCCCCCCCc2cc(C(=O)O)cc(C(=O)O)c2C(=O)O)c(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 6-[8-(2,3,5-tricarboxyphenyl)octyl]benzene-1,2,4-tricarboxylic acid?
The InChIKey is JYEHRVLOVKVSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O12/c27-21(28)15-9-13(19(25(35)36)17(11-15)23(31)32)7-5-3-1-2-4-6-8-14-10-16(22(29)30)12-18(24(33)34)20(14)26(37)38/h9-12H,1-8H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38).
What are the key properties of 6-[8-(2,3,5-tricarboxyphenyl)octyl]benzene-1,2,4-tricarboxylic acid?
6-[8-(2,3,5-tricarboxyphenyl)octyl]benzene-1,2,4-tricarboxylic acid has a molecular weight of 530.48 g/mol, XLogP of 4.00, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-(2,3,5-tricarboxyphenyl)octyl]benzene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 19899365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).