benzene;benzene-1,3,5-tricarboxylic acid;carbonic acid

C20H22O21 — CID 174275338

IUPACbenzene;benzene-1,3,5-tricarboxylic acid;carbonic acid
SMILESO=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.c1ccccc1
InChIInChI=1S/C9H6O6.C6H6.5CH2O3/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;1-2-4-6-5-3-1;5*2-1(3)4/h1-3H,(H,10,11)(H,12,13)(H,14,15);1-6H;5*(H2,2,3,4)
InChIKeyMZDBOSUDDBDUPY-UHFFFAOYSA-N
MW598.38 g/mol
LogP3.58
Rot. Bonds3

About benzene;benzene-1,3,5-tricarboxylic acid;carbonic acid

benzene;benzene-1,3,5-tricarboxylic acid;carbonic acid (PubChem CID 174275338) has the molecular formula C20H22O21 and a molecular weight of 598.38 g/mol. Its IUPAC name is benzene;benzene-1,3,5-tricarboxylic acid;carbonic acid.

Molecular Properties

Compound Namebenzene;benzene-1,3,5-tricarboxylic acid;carbonic acid
PubChem CID174275338
Molecular FormulaC20H22O21
Molecular Weight598.38 g/mol
Exact Mass598.07
IUPAC Namebenzene;benzene-1,3,5-tricarboxylic acid;carbonic acid
SMILESO=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.c1ccccc1
InChIInChI=1S/C9H6O6.C6H6.5CH2O3/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;1-2-4-6-5-3-1;5*2-1(3)4/h1-3H,(H,10,11)(H,12,13)(H,14,15);1-6H;5*(H2,2,3,4)
InChIKeyMZDBOSUDDBDUPY-UHFFFAOYSA-N
XLogP3.58
TPSA399.55 Ų
H-Bond Donors13
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.38
LogP ≤ 53.58
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 108

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Related Compounds

azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
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CID 166458102
tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
CID 66646410
benzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid
CID 175078023
barium(2+);benzene-1,3,5-tricarboxylic acid;hydride
CID 174613622
benzene-1,3,5-tricarboxylic acid;cerium;thorium
CID 175461142
benzene-1,3,5-tricarboxylic acid;europium;lanthanum
CID 174874160
5-[3-[3,5-bis[3,5-bis(3,5-dicarboxyphenyl)phenyl]phenyl]-5-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
CID 102363703
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
3,5-dicarboxybenzoate
CID 5460728
CID 139146863
CID 139146863

Frequently Asked Questions

What is the IUPAC name of benzene;benzene-1,3,5-tricarboxylic acid;carbonic acid?
The IUPAC name of benzene;benzene-1,3,5-tricarboxylic acid;carbonic acid (CID 174275338) is benzene;benzene-1,3,5-tricarboxylic acid;carbonic acid.
What is the SMILES notation for benzene;benzene-1,3,5-tricarboxylic acid;carbonic acid?
The canonical SMILES for benzene;benzene-1,3,5-tricarboxylic acid;carbonic acid is O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)O.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.c1ccccc1.
What is the InChIKey of benzene;benzene-1,3,5-tricarboxylic acid;carbonic acid?
The InChIKey is MZDBOSUDDBDUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O6.C6H6.5CH2O3/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;1-2-4-6-5-3-1;5*2-1(3)4/h1-3H,(H,10,11)(H,12,13)(H,14,15);1-6H;5*(H2,2,3,4).
What are the key properties of benzene;benzene-1,3,5-tricarboxylic acid;carbonic acid?
benzene;benzene-1,3,5-tricarboxylic acid;carbonic acid has a molecular weight of 598.38 g/mol, XLogP of 3.58, 3 rotatable bonds, 13 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;benzene-1,3,5-tricarboxylic acid;carbonic acid is sourced from PubChem (CID 174275338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).