benzene-1,2,4-tricarboxylic acid;pentane-1,2,3,4,5-pentol

C14H18O11 — CID 175045405

IUPACbenzene-1,2,4-tricarboxylic acid;pentane-1,2,3,4,5-pentol
SMILESO=C(O)c1ccc(C(=O)O)c(C(=O)O)c1.OCC(O)C(O)C(O)CO
InChIInChI=1S/C9H6O6.C5H12O5/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;6-1-3(8)5(10)4(9)2-7/h1-3H,(H,10,11)(H,12,13)(H,14,15);3-10H,1-2H2
InChIKeySCHAOZCGUWFANF-UHFFFAOYSA-N
MW362.29 g/mol
LogP-2.17
Rot. Bonds7

About benzene-1,2,4-tricarboxylic acid;pentane-1,2,3,4,5-pentol

benzene-1,2,4-tricarboxylic acid;pentane-1,2,3,4,5-pentol (PubChem CID 175045405) has the molecular formula C14H18O11 and a molecular weight of 362.29 g/mol. Its IUPAC name is benzene-1,2,4-tricarboxylic acid;pentane-1,2,3,4,5-pentol.

Molecular Properties

Compound Namebenzene-1,2,4-tricarboxylic acid;pentane-1,2,3,4,5-pentol
PubChem CID175045405
Molecular FormulaC14H18O11
Molecular Weight362.29 g/mol
Exact Mass362.08
IUPAC Namebenzene-1,2,4-tricarboxylic acid;pentane-1,2,3,4,5-pentol
SMILESO=C(O)c1ccc(C(=O)O)c(C(=O)O)c1.OCC(O)C(O)C(O)CO
InChIInChI=1S/C9H6O6.C5H12O5/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;6-1-3(8)5(10)4(9)2-7/h1-3H,(H,10,11)(H,12,13)(H,14,15);3-10H,1-2H2
InChIKeySCHAOZCGUWFANF-UHFFFAOYSA-N
XLogP-2.17
TPSA213.05 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.29
LogP ≤ 5-2.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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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;dihydrate
CID 70292833
2-(1,2,3-trihydroxypropyl)terephthalic acid
CID 170818688
2-(1,2,4-trihydroxybutyl)terephthalic acid
CID 171873150
benzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid
CID 70425971
benzene-1,2,4-tricarboxylic acid;5-hydroxypentanoic acid
CID 159017854
4-(2-carboxybenzoyl)benzene-1,3-dicarboxylic acid
CID 143439046
benzene-1,2,4-tricarboxylic acid;11-methyldodecan-1-ol
CID 175704292
2-(dihydroxymethyl)terephthalic acid
CID 5246334
4-hydroxy-3-(1,2,3-trihydroxypropyl)benzoic acid
CID 170818202
2-[bis(2-hydroxyethyl)carbamoyl]terephthalic acid
CID 177290800
4-carbonochloridoylphthalic acid
CID 15105982

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,4-tricarboxylic acid;pentane-1,2,3,4,5-pentol?
The IUPAC name of benzene-1,2,4-tricarboxylic acid;pentane-1,2,3,4,5-pentol (CID 175045405) is benzene-1,2,4-tricarboxylic acid;pentane-1,2,3,4,5-pentol.
What is the SMILES notation for benzene-1,2,4-tricarboxylic acid;pentane-1,2,3,4,5-pentol?
The canonical SMILES for benzene-1,2,4-tricarboxylic acid;pentane-1,2,3,4,5-pentol is O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1.OCC(O)C(O)C(O)CO.
What is the InChIKey of benzene-1,2,4-tricarboxylic acid;pentane-1,2,3,4,5-pentol?
The InChIKey is SCHAOZCGUWFANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O6.C5H12O5/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;6-1-3(8)5(10)4(9)2-7/h1-3H,(H,10,11)(H,12,13)(H,14,15);3-10H,1-2H2.
What are the key properties of benzene-1,2,4-tricarboxylic acid;pentane-1,2,3,4,5-pentol?
benzene-1,2,4-tricarboxylic acid;pentane-1,2,3,4,5-pentol has a molecular weight of 362.29 g/mol, XLogP of -2.17, 7 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,4-tricarboxylic acid;pentane-1,2,3,4,5-pentol is sourced from PubChem (CID 175045405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).