benzene-1,2,4-tricarboxylic acid;11-methyldodecan-1-ol

C22H34O7 — CID 175704292

IUPACbenzene-1,2,4-tricarboxylic acid;11-methyldodecan-1-ol
SMILESCC(C)CCCCCCCCCCO.O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C13H28O.C9H6O6/c1-13(2)11-9-7-5-3-4-6-8-10-12-14;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h13-14H,3-12H2,1-2H3;1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyMSDMMJGXADSRDA-UHFFFAOYSA-N
MW410.51 g/mol
LogP4.93
Rot. Bonds13

About benzene-1,2,4-tricarboxylic acid;11-methyldodecan-1-ol

benzene-1,2,4-tricarboxylic acid;11-methyldodecan-1-ol (PubChem CID 175704292) has the molecular formula C22H34O7 and a molecular weight of 410.51 g/mol. Its IUPAC name is benzene-1,2,4-tricarboxylic acid;11-methyldodecan-1-ol.

Molecular Properties

Compound Namebenzene-1,2,4-tricarboxylic acid;11-methyldodecan-1-ol
PubChem CID175704292
Molecular FormulaC22H34O7
Molecular Weight410.51 g/mol
Exact Mass410.23
IUPAC Namebenzene-1,2,4-tricarboxylic acid;11-methyldodecan-1-ol
SMILESCC(C)CCCCCCCCCCO.O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C13H28O.C9H6O6/c1-13(2)11-9-7-5-3-4-6-8-10-12-14;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h13-14H,3-12H2,1-2H3;1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyMSDMMJGXADSRDA-UHFFFAOYSA-N
XLogP4.93
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)
CID 19102454
benzene-1,2,4-tricarboxylic acid;5-hydroxypentanoic acid
CID 159017854
2-hydroxybenzoic acid;8-methylnonan-1-ol
CID 157224226
4-(3-methylbutoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 174925736
4-(6-methylheptyl)benzoic acid
CID 70349425
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
4-[1-(3,4-dicarboxyphenyl)-2,7-dimethyloctyl]phthalic acid
CID 174963783
ethane-1,2-diol;octane-1,8-diol;terephthalic acid
CID 67530978
tris(9-methyldecyl) benzene-1,2,4-tricarboxylate
CID 90907067
2-(5-methylhexylcarbamoyl)-4-(2-methylpropanoyl)benzoic acid
CID 157450016
benzene-1,2,4-tricarboxylic acid;pentane-1,2,3,4,5-pentol
CID 175045405
4-(12-methyltridecylamino)benzoic acid
CID 21057297

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,4-tricarboxylic acid;11-methyldodecan-1-ol?
The IUPAC name of benzene-1,2,4-tricarboxylic acid;11-methyldodecan-1-ol (CID 175704292) is benzene-1,2,4-tricarboxylic acid;11-methyldodecan-1-ol.
What is the SMILES notation for benzene-1,2,4-tricarboxylic acid;11-methyldodecan-1-ol?
The canonical SMILES for benzene-1,2,4-tricarboxylic acid;11-methyldodecan-1-ol is CC(C)CCCCCCCCCCO.O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of benzene-1,2,4-tricarboxylic acid;11-methyldodecan-1-ol?
The InChIKey is MSDMMJGXADSRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O.C9H6O6/c1-13(2)11-9-7-5-3-4-6-8-10-12-14;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h13-14H,3-12H2,1-2H3;1-3H,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of benzene-1,2,4-tricarboxylic acid;11-methyldodecan-1-ol?
benzene-1,2,4-tricarboxylic acid;11-methyldodecan-1-ol has a molecular weight of 410.51 g/mol, XLogP of 4.93, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,4-tricarboxylic acid;11-methyldodecan-1-ol is sourced from PubChem (CID 175704292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).